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Home > Nitro Compounds > 79817-72-4
79817-72-4 | 9,10-DIHYDRO-1,5-DIHYDROXY-4,8-DINITRO-9,10-DIOXOANTHRACENE-2,7-DISULFONIC ACID
CAS No: 79817-72-4 Catalog No: AG00505C MDL No:
Product Description
Catalog Number:
AG00505C
Chemical Name:
9,10-DIHYDRO-1,5-DIHYDROXY-4,8-DINITRO-9,10-DIOXOANTHRACENE-2,7-DISULFONIC ACID
CAS Number:
79817-72-4
Molecular Formula:
C14H6N2O14S2
Molecular Weight:
490.3324
IUPAC Name:
1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid
InChI:
InChI=1S/C14H6N2O14S2/c17-4-2-5(31(25,26)27)11(16(23)24)9-8(4)13(19)7-3(15(21)22)1-6(32(28,29)30)12(18)10(7)14(9)20/h1-2,17-18H,(H,25,26,27)(H,28,29,30)
InChI Key:
YEIIKKSKTYPMQJ-UHFFFAOYSA-N
SMILES:
Oc1cc(c(c2c1C(=O)c1c(cc(c(c1C2=O)O)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
EC Number:
279-303-7
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
489.926g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
490.322g/mol
Monoisotopic Mass:
489.926g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
292A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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