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Home > Nitro Compounds > 87261-28-7
87261-28-7 | 7-Nitrobenz(a)anthracene-trans-3,4-dihydrodiol
CAS No: 87261-28-7 Catalog No: AG004PX7 MDL No:
Product Description
Catalog Number:
AG004PX7
Chemical Name:
7-Nitrobenz(a)anthracene-trans-3,4-dihydrodiol
CAS Number:
87261-28-7
Molecular Formula:
C18H13NO4
Molecular Weight:
307.3001
IUPAC Name:
(3R,4R)-7-nitro-3,4-dihydrobenzo[a]anthracene-3,4-diol
InChI:
InChI=1S/C18H13NO4/c20-16-8-7-12-14(18(16)21)6-5-13-15(12)9-10-3-1-2-4-11(10)17(13)19(22)23/h1-9,16,18,20-21H/t16-,18-/m1/s1
InChI Key:
HXVOYNIFZXGULL-SJLPKXTDSA-N
SMILES:
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1[N+](=O)[O-]
UNII:
3I4BC95583
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
307.084g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
307.305g/mol
Monoisotopic Mass:
307.084g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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