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86072-96-0 | Benzo(a)pyrene-1-methanol
CAS No: 86072-96-0 Catalog No: AG004U36 MDL No:
Product Description
Catalog Number:
AG004U36
Chemical Name:
Benzo(a)pyrene-1-methanol
CAS Number:
86072-96-0
Molecular Formula:
C21H14O
Molecular Weight:
282.3353
IUPAC Name:
benzo[a]pyren-1-ylmethanol
InChI:
InChI=1S/C21H14O/c22-12-16-8-6-13-5-7-15-11-14-3-1-2-4-17(14)19-10-9-18(16)20(13)21(15)19/h1-11,22H,12H2
InChI Key:
XQUJTLVBHGJCOW-UHFFFAOYSA-N
SMILES:
OCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.104g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.342g/mol
Monoisotopic Mass:
282.104g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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