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6964-13-2 | 4a-phenyl-4,4a,5,6,7,8-hexahydrocinnolin-3(2h)-one
CAS No: 6964-13-2 Catalog No: AG005JY1 MDL No:
Product Description
Catalog Number:
AG005JY1
Chemical Name:
4a-phenyl-4,4a,5,6,7,8-hexahydrocinnolin-3(2h)-one
CAS Number:
6964-13-2
Molecular Formula:
C14H16N2O
Molecular Weight:
228.2896
IUPAC Name:
4a-phenyl-2,4,5,6,7,8-hexahydrocinnolin-3-one
InChI:
InChI=1S/C14H16N2O/c17-13-10-14(11-6-2-1-3-7-11)9-5-4-8-12(14)15-16-13/h1-3,6-7H,4-5,8-10H2,(H,16,17)
InChI Key:
GSULRLDWYCGBFQ-UHFFFAOYSA-N
SMILES:
O=C1NN=C2C(C1)(CCCC2)c1ccccc1
NSC Number:
66327
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.126g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.295g/mol
Monoisotopic Mass:
228.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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