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82039-09-6 | 6-Nitrobenzo(a)pyren-3-ol
CAS No: 82039-09-6 Catalog No: AG0052R6 MDL No:
Product Description
Catalog Number:
AG0052R6
Chemical Name:
6-Nitrobenzo(a)pyren-3-ol
CAS Number:
82039-09-6
Molecular Formula:
C20H11NO3
Molecular Weight:
313.3062
IUPAC Name:
6-nitrobenzo[a]pyren-3-ol
InChI:
InChI=1S/C20H11NO3/c22-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(21(23)24)16-9-8-15(17)18(11)19(13)16/h1-10,22H
InChI Key:
UOSUHUOJYZHCBN-UHFFFAOYSA-N
SMILES:
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1[N+](=O)[O-])cccc2
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.074g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.312g/mol
Monoisotopic Mass:
313.074g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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