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C22H16N5O3Cl | Cheminformatics
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4-amino-N-[(E)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide

Molecular Formula : C22H16N5O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-amino-N-[(E)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide is a drug-like molecule.

MolName : 4-amino-N-[(E)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide

MolecularFormula : C22H16N5O3Cl

Smiles : Nc(cc1)ccc1C(N/C(/c1nc(ccc(Cl)c2)c2[nH]1)=C/c1cc([N+]([O-])=O)ccc1)=O

InChI : InChI=1S/C22H16ClN5O3/c23-15-6-9-18-19(12-15)26-21(25-18)20(11-13-2-1-3-17(10-13)28(30)31)27-22(29)14-4-7-16(24)8-5-14/h1-12H,24H2,(H,25,26)(H,27,29)

InChIK : LJKRWQUQDCHKMO-UHFFFAOYSA-N

TotalMolweight : 433.854

Molweight : 433.854

MonoisotopicMass : 433.094167

CLogP : 2.9415

CLogS : -5.496

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 317.24

Relative PSA : 0.29993

PolarSurfaceArea : 129.62

Druglikeness : -2.7977

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.45161

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 1

Symmetricatoms : 2

Amides : 1

Amines : 1

Aromatic Amines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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