Chem 5 Isoquinolinylmethanamine Dsrpl

Compound 170
  CheckMol                        TMF02:r0:m0
MF=C10H10N2 MW=158.20
 12 13  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4857   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.7665   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3207   -2.2168   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6295   -1.4622   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3325   -3.7026   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9384   -2.2050   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6413   -4.4336   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9502   -3.6908   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2473   -1.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -2.1932   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2 02  0  1  0  0
  1  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 02  0  1  0  0
  4  6 01  0  2  0  0
  4  7 02  0  1  0  0
  6  8 02  0  1  0  0
  7  9 01  0  1  0  0
  8 10 01  0  1  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6 01  0  1  0  0
  9 10 02  0  1  0  0
M  END

5-isoquinolinylmethanamine

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Chemical Name - 5-isoquinolinylmethanamine
Mol Weight - 158.203
Smiles - NCc1c(ccnc2)c2ccc1

Property Name	Property Value
Mol Name	5-isoquinolinylmethanamine
Molweight	158.203
Monoisotopic Mass	158.084398
Clogp	0.858
Clogs	-2.387
H Acceptors	2
H Donors	1
Total Surface Area	128.9
Relative Psa	0.20357
Polar Surface Area	38.91
Druglikeness	-2.0712
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecular Flexibility	0.17499
Molecular Complexity	0.72612
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	2
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	1
Smiles	NCc1c(ccnc2)c2ccc1
InChIKey	InChI=1S/C10H10N2/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-5,7H,6,11H2
InChI	CBDCFKLGMRFTRX-UHFFFAOYSA-N

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5-isoquinolinylmethanamine