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82255-68-3 | 3(2H)-Isoquinolinone, 5-methyl-1-phenyl-
CAS No: 82255-68-3 Catalog No: AG005GPR MDL No:
Product Description
Catalog Number:
AG005GPR
Chemical Name:
3(2H)-Isoquinolinone, 5-methyl-1-phenyl-
CAS Number:
82255-68-3
Molecular Formula:
C16H13NO
Molecular Weight:
235.2805
IUPAC Name:
5-methyl-1-phenyl-2H-isoquinolin-3-one
InChI:
InChI=1S/C16H13NO/c1-11-6-5-9-13-14(11)10-15(18)17-16(13)12-7-3-2-4-8-12/h2-10H,1H3,(H,17,18)
InChI Key:
CBIANLMPLDQMIS-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(c2ccccc2)c2c(c1)c(C)ccc2
Properties
Complexity:
499
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.286g/mol
Monoisotopic Mass:
235.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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