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113779-19-4 | Benzo[e]pyrene-4-acetic acid, methyl ester
CAS No: 113779-19-4 Catalog No: AG0009N8 MDL No:
Product Description
Catalog Number:
AG0009N8
Chemical Name:
Benzo[e]pyrene-4-acetic acid, methyl ester
CAS Number:
113779-19-4
Molecular Formula:
C23H16O2
Molecular Weight:
324.3719
IUPAC Name:
methyl 2-benzo[e]pyren-4-ylacetate
InChI:
InChI=1S/C23H16O2/c1-25-21(24)13-15-12-14-6-4-10-19-17-7-2-3-8-18(17)20-11-5-9-16(15)23(20)22(14)19/h2-12H,13H2,1H3
InChI Key:
RDSORQICYMAIPR-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cc2cccc3c2c2c1cccc2c1c3cccc1
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.115g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
324.379g/mol
Monoisotopic Mass:
324.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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