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Home > Nitro Compounds > 77495-25-1
77495-25-1 | L-Valine, N-(3,5-dinitrobenzoyl)-
CAS No: 77495-25-1 Catalog No: AG005HGJ MDL No:
Product Description
Catalog Number:
AG005HGJ
Chemical Name:
L-Valine, N-(3,5-dinitrobenzoyl)-
CAS Number:
77495-25-1
Molecular Formula:
C12H13N3O7
Molecular Weight:
311.2475
IUPAC Name:
(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoic acid
InChI:
InChI=1S/C12H13N3O7/c1-6(2)10(12(17)18)13-11(16)7-3-8(14(19)20)5-9(4-7)15(21)22/h3-6,10H,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChI Key:
QWVXMXOHEKIHON-JTQLQIEISA-N
SMILES:
CC([C@@H](C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
311.075g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
311.25g/mol
Monoisotopic Mass:
311.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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