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28922-01-2 | 4-Pyrimidinecarboxylic acid, hexahydro-2-(nitroimino)-, (+)- (8CI)
CAS No: 28922-01-2 Catalog No: AG002X40 MDL No:
Product Description
Catalog Number:
AG002X40
Chemical Name:
4-Pyrimidinecarboxylic acid, hexahydro-2-(nitroimino)-, (+)- (8CI)
CAS Number:
28922-01-2
Molecular Formula:
C5H8N4O4
Molecular Weight:
188.1414
IUPAC Name:
(2E)-2-nitroimino-1,3-diazinane-4-carboxylic acid
InChI:
InChI=1S/C5H8N4O4/c10-4(11)3-1-2-6-5(7-3)8-9(12)13/h3H,1-2H2,(H,10,11)(H2,6,7,8)
InChI Key:
HFIFDYDAFNLBCX-UHFFFAOYSA-N
SMILES:
OC(=O)C1CCNC(=N[N+](=O)[O-])N1
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
188.055g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
188.143g/mol
Monoisotopic Mass:
188.055g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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