5-(azepan-1-ylmethyl)furan-2-carboxylic acid

5-(azepan-1-ylmethyl)furan-2-carboxylic acid

CAS: 878680-54-7

Formula: C12H17NO3

SMILES: OC(=O)C1=CC=C(CN2CCCCCC2)O1

IUPAC: 5-[(azepan-1-yl)methyl]furan-2-carboxylic acid

InChI: InChI=1S/C12H17NO3/c14-12(15)11-6-5-10(16-11)9-13-7-3-1-2-4-8-13/h5-6H,1-4,7-9H2,(H,14,15)

Composition: C (64.55%), H (7.67%), N (6.27%), O (21.50%)

Molar Mass: 223.272

Atom Count: 33

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	223.120843411
Formal Charge	0
FSP3	0.58
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	OENIIOJDDXNNDW-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	60.87
Topological Polar Surface Area	53.68
Polarizability	23.23
Ring Count	2
Rotatable Bond Count	3

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