(3S)-3-amino-3-(4-chlorophenyl)propanoic acid

(3S)-3-amino-3-(4-chlorophenyl)propanoic acid

CAS: 131690-60-3

Formula: C9H10ClNO2

SMILES: N[C@@H](CC(O)=O)C1=CC=C(Cl)C=C1

IUPAC: (3S)-3-amino-3-(4-chlorophenyl)propanoic acid

InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Composition: C (54.15%), H (5.05%), Cl (17.76%), N (7.02%), O (16.03%)

Molar Mass: 199.63

Atom Count: 23

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	199.0400063
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	BXGDBHAMTMMNTO-QMMMGPOBSA-N
Lipinski's Rule of Five	1
Molar Refractivity	49.79
Topological Polar Surface Area	63.32
Polarizability	19.78
Ring Count	1
Rotatable Bond Count	3

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