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89114-09-0 | 5(2H)-Isoxazolone, 3-phenyl-4-(phenylmethyl)-
CAS No: 89114-09-0 Catalog No: AG0086TS MDL No:
Product Description
Catalog Number:
AG0086TS
Chemical Name:
5(2H)-Isoxazolone, 3-phenyl-4-(phenylmethyl)-
CAS Number:
89114-09-0
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
IUPAC Name:
4-benzyl-3-phenyl-2H-1,2-oxazol-5-one
InChI:
InChI=1S/C16H13NO2/c18-16-14(11-12-7-3-1-4-8-12)15(17-19-16)13-9-5-2-6-10-13/h1-10,17H,11H2
InChI Key:
KCULKMUTBXZJMC-UHFFFAOYSA-N
SMILES:
O=c1o[nH]c(c1Cc1ccccc1)c1ccccc1
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.095g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.285g/mol
Monoisotopic Mass:
251.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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