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Home > Nitro Compounds > 82039-12-1
82039-12-1 | Benzo(a)pyrene-3,9-diol, 6-nitro-
CAS No: 82039-12-1 Catalog No: AG005CML MDL No:
Product Description
Catalog Number:
AG005CML
Chemical Name:
Benzo(a)pyrene-3,9-diol, 6-nitro-
CAS Number:
82039-12-1
Molecular Formula:
C20H11NO4
Molecular Weight:
329.3056
IUPAC Name:
6-nitrobenzo[a]pyrene-3,9-diol
InChI:
InChI=1S/C20H11NO4/c22-11-3-5-13-16(9-11)12-4-1-10-2-8-17(23)14-6-7-15(19(12)18(10)14)20(13)21(24)25/h1-9,22-23H
InChI Key:
YEYACLPZUBFKPN-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)c1ccc3c4c1c(c2[N+](=O)[O-])ccc4c(cc3)O
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.069g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
329.311g/mol
Monoisotopic Mass:
329.069g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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