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85469-97-2 | 2,4,6-Cycloheptatrien-1-one, 2-acetyl-7-[(phenylmethyl)amino]-
CAS No: 85469-97-2 Catalog No: AG004S54 MDL No:
Product Description
Catalog Number:
AG004S54
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2-acetyl-7-[(phenylmethyl)amino]-
CAS Number:
85469-97-2
Molecular Formula:
C16H15NO2
Molecular Weight:
253.2958
IUPAC Name:
2-acetyl-7-(benzylamino)cyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C16H15NO2/c1-12(18)14-9-5-6-10-15(16(14)19)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,19)
InChI Key:
XZQLDNUOECVMFV-UHFFFAOYSA-N
SMILES:
CC(=O)c1ccccc(c1=O)NCc1ccccc1
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.11g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.301g/mol
Monoisotopic Mass:
253.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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