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714569-91-2 | D-Aspartic acid, N-(5-chloro-2-nitrophenyl)-, dimethyl ester
CAS No: 714569-91-2 Catalog No: AG005HSA MDL No:
Product Description
Catalog Number:
AG005HSA
Chemical Name:
D-Aspartic acid, N-(5-chloro-2-nitrophenyl)-, dimethyl ester
CAS Number:
714569-91-2
Molecular Formula:
C12H13ClN2O6
Molecular Weight:
316.6944
IUPAC Name:
dimethyl (2R)-2-(5-chloro-2-nitroanilino)butanedioate
InChI:
InChI=1S/C12H13ClN2O6/c1-20-11(16)6-9(12(17)21-2)14-8-5-7(13)3-4-10(8)15(18)19/h3-5,9,14H,6H2,1-2H3/t9-/m1/s1
InChI Key:
NDMDFQSWVGDYTN-SECBINFHSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1N[C@@H](C(=O)OC)CC(=O)OC)Cl
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
316.046g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.694g/mol
Monoisotopic Mass:
316.046g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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