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501662-54-0 | 4-(1-methyl-1H-Tetrazol-5-YL)-Benzoic acid
CAS No: 501662-54-0 Catalog No: AG006VRA MDL No:MFCD09035884
Product Description
Catalog Number:
AG006VRA
Chemical Name:
4-(1-methyl-1H-Tetrazol-5-YL)-Benzoic acid
CAS Number:
501662-54-0
Molecular Formula:
C9H8N4O2
Molecular Weight:
204.1854
MDL Number:
MFCD09035884
IUPAC Name:
4-(1-methyltetrazol-5-yl)benzoic acid
InChI:
InChI=1S/C9H8N4O2/c1-13-8(10-11-12-13)6-2-4-7(5-3-6)9(14)15/h2-5H,1H3,(H,14,15)
InChI Key:
MCMCXXODMGTCCM-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1nnnn1C
NSC Number:
338092
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.065g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.189g/mol
Monoisotopic Mass:
204.065g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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