4-(azepan-1-yl)-3-nitrobenzoic acid

4-(azepan-1-yl)-3-nitrobenzoic acid

CAS: 92109-03-0

Formula: C13H16N2O4

SMILES: OC(=O)C1=CC=C(N2CCCCCC2)C(=C1)[N+]([O-])=O

IUPAC: 4-(azepan-1-yl)-3-nitrobenzoic acid

InChI: InChI=1S/C13H16N2O4/c16-13(17)10-5-6-11(12(9-10)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)

Composition: C (59.08%), H (6.10%), N (10.60%), O (24.22%)

Molar Mass: 264.281

Atom Count: 35

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	264.111007003
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	NLOLIKPXLGXANL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	70.81
Topological Polar Surface Area	83.68
Polarizability	26.04
Ring Count	2
Rotatable Bond Count	3

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