3-amino-3-(4-chloro-3-nitrophenyl)propanoic acid

3-amino-3-(4-chloro-3-nitrophenyl)propanoic acid

CAS: 682804-60-0

Formula: C9H9ClN2O4

SMILES: NC(CC(O)=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O

IUPAC: 3-amino-3-(4-chloro-3-nitrophenyl)propanoic acid

InChI: InChI=1/C9H9ClN2O4/c10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14/h1-3,7H,4,11H2,(H,13,14)

Composition: C (44.19%), H (3.71%), Cl (14.49%), N (11.45%), O (26.16%)

Molar Mass: 244.63

Atom Count: 25

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	244.0250845
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	FWKPRIDXTRTCLJ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	56.11
Topological Polar Surface Area	106.46
Polarizability	21.82
Ring Count	1
Rotatable Bond Count	4

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