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6961-13-3 | 1-(1h-benzimidazol-2-yl)propan-2-one ethanedioate(1:1)
CAS No: 6961-13-3 Catalog No: AG0069VQ MDL No:
Product Description
Catalog Number:
AG0069VQ
Chemical Name:
1-(1h-benzimidazol-2-yl)propan-2-one ethanedioate(1:1)
CAS Number:
6961-13-3
Molecular Formula:
C12H12N2O5
Molecular Weight:
264.2341
IUPAC Name:
1-(1H-benzimidazol-2-yl)propan-2-one;oxalic acid
InChI:
InChI=1S/C10H10N2O.C2H2O4/c1-7(13)6-10-11-8-4-2-3-5-9(8)12-10;3-1(4)2(5)6/h2-5H,6H2,1H3,(H,11,12);(H,3,4)(H,5,6)
InChI Key:
QRJVNKWILUQDNU-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.CC(=O)Cc1nc2c([nH]1)cccc2
NSC Number:
63617
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.075g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
264.237g/mol
Monoisotopic Mass:
264.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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