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180889-27-4 | L-Alanine, 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-
CAS No: 180889-27-4 Catalog No: AG0022F6 MDL No:
Product Description
Catalog Number:
AG0022F6
Chemical Name:
L-Alanine, 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-
CAS Number:
180889-27-4
Molecular Formula:
C9H9N5O5
Molecular Weight:
267.1983
IUPAC Name:
(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
InChI:
InChI=1S/C9H9N5O5/c10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8/h1-2,4,11H,3,10H2,(H,15,16)/t4-/m0/s1
InChI Key:
XJSHCKMKWFWSIN-BYPYZUCNSA-N
SMILES:
OC(=O)[C@H](CNc1ccc(c2c1non2)[N+](=O)[O-])N
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
267.06g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
267.201g/mol
Monoisotopic Mass:
267.06g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
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