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78087-47-5 | 2-{2-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1h-imidazol-1-yl}ethanol
CAS No: 78087-47-5 Catalog No: AG008NJ1 MDL No:
Product Description
Catalog Number:
AG008NJ1
Chemical Name:
2-{2-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-nitro-1h-imidazol-1-yl}ethanol
CAS Number:
78087-47-5
Molecular Formula:
C14H13N3O5
Molecular Weight:
303.2701
IUPAC Name:
4-(benzenesulfonyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
InChI:
InChI=1S/C15H17NO2S/c17-19(18,13-4-2-1-3-5-13)16-9-14-11-6-7-12(8-11)15(14)10-16/h1-7,11-12,14-15H,8-10H2
InChI Key:
AEYDHJVXYFTLNK-UHFFFAOYSA-N
SMILES:
OCCn1c(C=Cc2ccc3c(c2)OCO3)ncc1[N+](=O)[O-]
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.098g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.366g/mol
Monoisotopic Mass:
275.098g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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