2-amino-4-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile

Formula:C17H17N4O2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-amino-4-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile is a drug-like molecule.

MolName	2-amino-4-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
MolecularFormula	C17H17N4O2
Smiles	Nc1[nH+]c(CCCCC2)c2c(-c2cccc([N+]([O-])=O)c2)c1C#N
InChI	InChI=1S/C17H16N4O2/c18-10-14-16(11-5-4-6-12(9-11)21(22)23)13-7-2-1-3-8-15(13)20-17(14)19/h4-6,9H,1-3,7-8H2,(H2,19,20)/p+1
InChIK	QVZKULVDOLDYTJ-UHFFFAOYSA-O
TotalMolweight	309.348
Molweight	309.348
MonoisotopicMass	309.135151
CLogP	2.0995
CLogS	-6.127
H Acceptors	6
H Donors	2
TotalSurfaceArea	230.01
Relative PSA	0.2576
PolarSurfaceArea	109.77
Druglikeness	-16.678
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.43478
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	2
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Aromatic Nitrogens	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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1 - 2-amino-4-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile | 2 - 2-amino-4-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile

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