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4290-72-6 | AKOS BBS-00005456
CAS No: 4290-72-6 Catalog No: AG00BZ8Z MDL No:MFCD03372678
Product Description
Catalog Number:
AG00BZ8Z
Chemical Name:
AKOS BBS-00005456
CAS Number:
4290-72-6
Molecular Formula:
C11H9NO2
Molecular Weight:
187.1947
MDL Number:
MFCD03372678
IUPAC Name:
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
InChI:
InChI=1S/C11H9NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1,3,5H,2,4,6H2
InChI Key:
KNEFHXSZIJKTPK-UHFFFAOYSA-N
SMILES:
O=C1c2cccc3c2N(C1=O)CCC3
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.063g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.198g/mol
Monoisotopic Mass:
187.063g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. | Journal of medicinal chemistry 20071115 |
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