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C17H12N5O4Cl | Cheminformatics
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1-(4-chlorophenyl)-3-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]urea

Molecular Formula : C17H12N5O4Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
1-(4-chlorophenyl)-3-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]urea is a drug-like molecule.

MolName : 1-(4-chlorophenyl)-3-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]urea

MolecularFormula : C17H12N5O4Cl

Smiles : N#C/C(/C(NNC(Nc(cc1)ccc1Cl)=O)=O)=C\c1cc([N+]([O-])=O)ccc1

InChI : InChI=1S/C17H12ClN5O4/c18-13-4-6-14(7-5-13)20-17(25)22-21-16(24)12(10-19)8-11-2-1-3-15(9-11)23(26)27/h1-9H,(H,21,24)(H2,20,22,25)

InChIK : YDGJFZCVNSZAJU-UHFFFAOYSA-N

TotalMolweight : 385.766

Molweight : 385.766

MonoisotopicMass : 385.057782

CLogP : 1.4771

CLogS : -5.664

H Acceptors : 9

H Donors : 3

TotalSurfaceArea : 288.41

Relative PSA : 0.36212

PolarSurfaceArea : 139.84

Druglikeness : -5.8718

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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