2-(azepane-1-carbonyl)benzoic acid

2-(azepane-1-carbonyl)benzoic acid

CAS: 20320-45-0

Formula: C14H17NO3

SMILES: OC(=O)C1=C(C=CC=C1)C(=O)N1CCCCCC1

IUPAC: 2-(azepane-1-carbonyl)benzoic acid

InChI: InChI=1S/C14H17NO3/c16-13(15-9-5-1-2-6-10-15)11-7-3-4-8-12(11)14(17)18/h3-4,7-8H,1-2,5-6,9-10H2,(H,17,18)

Composition: C (68.00%), H (6.93%), N (5.66%), O (19.41%)

Molar Mass: 247.294

Atom Count: 35

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	247.120843411
Formal Charge	0
FSP3	0.43
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	DYQGKIXLYNNGCT-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	68.93
Topological Polar Surface Area	57.61
Polarizability	25.82
Ring Count	2
Rotatable Bond Count	2

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