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114686-12-3 | Benzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)-
CAS No: 114686-12-3 Catalog No: AG000F1S MDL No:
Product Description
Catalog Number:
AG000F1S
Chemical Name:
Benzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)-
CAS Number:
114686-12-3
Molecular Formula:
C13H12N2O2S
Molecular Weight:
260.3116
IUPAC Name:
2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid
InChI:
InChI=1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)
InChI Key:
KRBSZXUPPSXPAN-UHFFFAOYSA-N
SMILES:
OC(=O)C1=Cc2c(CC1)cc(s2)Cn1cncc1
UNII:
JCQ5G1KFHN
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.062g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.311g/mol
Monoisotopic Mass:
260.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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