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113779-20-7 | Benzo[e]pyrene-4-acetic acid
CAS No: 113779-20-7 Catalog No: AG0009N7 MDL No:
Product Description
Catalog Number:
AG0009N7
Chemical Name:
Benzo[e]pyrene-4-acetic acid
CAS Number:
113779-20-7
Molecular Formula:
C22H14O2
Molecular Weight:
310.3454
IUPAC Name:
2-benzo[e]pyren-4-ylacetic acid
InChI:
InChI=1S/C22H14O2/c23-20(24)12-14-11-13-5-3-9-18-16-6-1-2-7-17(16)19-10-4-8-15(14)22(19)21(13)18/h1-11H,12H2,(H,23,24)
InChI Key:
CFSBBABQWJROBP-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cc2cccc3c2c2c1cccc2c1c3cccc1
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.099g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
310.352g/mol
Monoisotopic Mass:
310.099g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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