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1313404-68-0 | Benzoic acid, 4-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-
CAS No: 1313404-68-0 Catalog No: AG000VYX MDL No:
Product Description
Catalog Number:
AG000VYX
Chemical Name:
Benzoic acid, 4-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-
CAS Number:
1313404-68-0
Molecular Formula:
C12H7ClN4O2
Molecular Weight:
274.6626
IUPAC Name:
4-(4-chloropyrazolo[3,4-d]pyrimidin-1-yl)benzoic acid
InChI:
InChI=1S/C12H7ClN4O2/c13-10-9-5-16-17(11(9)15-6-14-10)8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)
InChI Key:
XISKCOLDQXGGJE-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)n1ncc2c1ncnc2Cl
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.026g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.664g/mol
Monoisotopic Mass:
274.026g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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