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89781-92-0 | 2-Propenoic acid, 3-[3-(1H-imidazol-1-yl)-2H-1-benzopyran-6-yl]-
CAS No: 89781-92-0 Catalog No: AG003ZZT MDL No:
Product Description
Catalog Number:
AG003ZZT
Chemical Name:
2-Propenoic acid, 3-[3-(1H-imidazol-1-yl)-2H-1-benzopyran-6-yl]-
CAS Number:
89781-92-0
Molecular Formula:
C15H12N2O3
Molecular Weight:
268.2674
IUPAC Name:
3-(3-imidazol-1-yl-2H-chromen-6-yl)prop-2-enoic acid
InChI:
InChI=1S/C15H12N2O3/c18-15(19)4-2-11-1-3-14-12(7-11)8-13(9-20-14)17-6-5-16-10-17/h1-8,10H,9H2,(H,18,19)
InChI Key:
CEHDFUSNZLYWHF-UHFFFAOYSA-N
SMILES:
OC(=O)C=Cc1ccc2c(c1)C=C(CO2)n1cncc1
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.085g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.272g/mol
Monoisotopic Mass:
268.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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