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Home > Imidazoles > 89226-94-8
89226-94-8 | 1,4-Naphthalenedione, 5-(1H-imidazol-2-ylthio)-2,3-dimethoxy-
CAS No: 89226-94-8 Catalog No: AG0088JH MDL No:
Product Description
Catalog Number:
AG0088JH
Chemical Name:
1,4-Naphthalenedione, 5-(1H-imidazol-2-ylthio)-2,3-dimethoxy-
CAS Number:
89226-94-8
Molecular Formula:
C15H12N2O4S
Molecular Weight:
316.3318
IUPAC Name:
5-(1H-imidazol-2-ylsulfanyl)-2,3-dimethoxynaphthalene-1,4-dione
InChI:
InChI=1S/C15H12N2O4S/c1-20-13-11(18)8-4-3-5-9(22-15-16-6-7-17-15)10(8)12(19)14(13)21-2/h3-7H,1-2H3,(H,16,17)
InChI Key:
MRUWHNSZBJCYGM-UHFFFAOYSA-N
SMILES:
COC1=C(OC)C(=O)c2c(C1=O)cccc2Sc1[nH]ccn1
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.052g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.331g/mol
Monoisotopic Mass:
316.052g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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