Chem 2 Phenyl Azepane Dsrpl

Compound 226
  CheckMol                        TMF02:r0:m0
MF=C12H17N MW=175.27
 13 14  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.8418   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -0.4268   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.0830   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3279   -2.3357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -1.8140   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -0.8300   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5136    1.4346   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2134   -3.3435   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -3.1064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101   -0.0711   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8059    2.1934   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0983    1.4465   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  1  0  0
  1  3  1  0  1  0  0
  2  4  1  0  0  0  0
  2  5  1  0  1  0  0
  3  6  1  0  1  0  0
  4  7 02  0  1  0  0
  4  8 01  0  1  0  0
  5  9  1  0  1  0  0
  6 10  1  0  1  0  0
  7 11 01  0  1  0  0
  8 12 02  0  1  0  0
 11 13 02  0  1  0  0
  9 10  1  0  1  0  0
 12 13 01  0  1  0  0
M  END

2-Phenyl-azepane

₹ 0.00 0.00

Chemical Name - 2-Phenyl-azepane
Mol Weight - 175.274
Smiles - C(CC1)CCNC1c1ccccc1

Property Name	Property Value
Mol Name	2-Phenyl-azepane
Molweight	175.274
Monoisotopic Mass	175.136099
Clogp	2.6027
Clogs	-2.489
H Acceptors	1
H Donors	1
Total Surface Area	152.52
Relative Psa	0.075138
Polar Surface Area	12.03
Druglikeness	-3.6939
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.61538
Molecular Flexibility	0.37847
Molecular Complexity	0.55303
Fragments	1
Non H Atoms	13
Non Ch Atoms	1
Electronegative Atoms	1
Stereo Centers	1
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	7
Symmetric Atoms	2
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	C(CC1)CCNC1c1ccccc1
InChIKey	InChI=1S/C12H17N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChI	QFRVVKIFIHGQCH-UHFFFAOYSA-N

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2-Phenyl-azepane