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Home > Nitro Compounds > 70539-45-6
70539-45-6 | L-Aspartic acid, N-[(4-nitrophenyl)acetyl]-
CAS No: 70539-45-6 Catalog No: AG005U6T MDL No:
Product Description
Catalog Number:
AG005U6T
Chemical Name:
L-Aspartic acid, N-[(4-nitrophenyl)acetyl]-
CAS Number:
70539-45-6
Molecular Formula:
C12H12N2O7
Molecular Weight:
296.2329
IUPAC Name:
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
InChI:
InChI=1S/C12H12N2O7/c15-10(13-9(12(18)19)6-11(16)17)5-7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChI Key:
YRONLHYSTHKATF-VIFPVBQESA-N
SMILES:
O=C(N[C@H](C(=O)O)CC(=O)O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
296.064g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
296.235g/mol
Monoisotopic Mass:
296.064g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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