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30529-16-9 | Benzoic acid, 4-[2-(1-ethenyl-5-nitro-1H-imidazol-2-yl)ethenyl]-
CAS No: 30529-16-9 Catalog No: AG0030FQ MDL No:
Product Description
Catalog Number:
AG0030FQ
Chemical Name:
Benzoic acid, 4-[2-(1-ethenyl-5-nitro-1H-imidazol-2-yl)ethenyl]-
CAS Number:
30529-16-9
Molecular Formula:
C14H11N3O4
Molecular Weight:
285.2548
IUPAC Name:
4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid
InChI:
InChI=1S/C14H11N3O4/c1-2-16-12(15-9-13(16)17(20)21)8-5-10-3-6-11(7-4-10)14(18)19/h2-9H,1H2,(H,18,19)/b8-5+
InChI Key:
RBNZISNWCHORNF-VMPITWQZSA-N
SMILES:
C=Cn1c(C=Cc2ccc(cc2)C(=O)O)ncc1[N+](=O)[O-]
UNII:
AX8T791ON0
NSC Number:
271231
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
285.075g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
285.259g/mol
Monoisotopic Mass:
285.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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