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17550-74-2 | Benzo[a]pyrene-7,8-diol, 7,8,9,10-tetrahydro-, cis- (8CI,9CI)
CAS No: 17550-74-2 Catalog No: AG00210M MDL No:
Product Description
Catalog Number:
AG00210M
Chemical Name:
Benzo[a]pyrene-7,8-diol, 7,8,9,10-tetrahydro-, cis- (8CI,9CI)
CAS Number:
17550-74-2
Molecular Formula:
C20H16O2
Molecular Weight:
288.3398
IUPAC Name:
(7S,8R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol
InChI:
InChI=1S/C20H16O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-7,10,17,20-22H,8-9H2/t17-,20+/m1/s1
InChI Key:
BZKFNBASVGRQMC-XLIONFOSSA-N
SMILES:
O[C@@H]1CCc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
288.115g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.346g/mol
Monoisotopic Mass:
288.115g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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