3-(5-nitro-1H-1,3-benzodiazol-2-yl)propanoic acid

3-(5-nitro-1H-1,3-benzodiazol-2-yl)propanoic acid

CAS: 33299-25-1

Formula: C10H9N3O4

SMILES: OC(=O)CCC1=NC2=CC(=CC=C2N1)[N+]([O-])=O

IUPAC: 3-(5-nitro-1H-1,3-benzodiazol-2-yl)propanoic acid

InChI: InChI=1S/C10H9N3O4/c14-10(15)4-3-9-11-7-2-1-6(13(16)17)5-8(7)12-9/h1-2,5H,3-4H2,(H,11,12)(H,14,15)

Composition: C (51.07%), H (3.86%), N (17.87%), O (27.21%)

Molar Mass: 235.199

Atom Count: 26

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	235.059305782
Formal Charge	0
FSP3	0.2
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	UPLXRNJPINFWOL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	56.62
Topological Polar Surface Area	109.12
Polarizability	22.61
Ring Count	2
Rotatable Bond Count	4

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