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87049-57-8 | 4-[2-(2,4-DICHLOROPHENYL)-2-HYDROXY-3-IMIDAZOL-1-YL-PROPYL]SULFANYLBUT ANOIC ACID
CAS No: 87049-57-8 Catalog No: AG004JWG MDL No:
Product Description
Catalog Number:
AG004JWG
Chemical Name:
4-[2-(2,4-DICHLOROPHENYL)-2-HYDROXY-3-IMIDAZOL-1-YL-PROPYL]SULFANYLBUT ANOIC ACID
CAS Number:
87049-57-8
Molecular Formula:
C16H18Cl2N2O3S
Molecular Weight:
389.2967
IUPAC Name:
4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-imidazol-1-ylpropyl]sulfanylbutanoic acid
InChI:
InChI=1S/C16H18Cl2N2O3S/c17-12-3-4-13(14(18)8-12)16(23,9-20-6-5-19-11-20)10-24-7-1-2-15(21)22/h3-6,8,11,23H,1-2,7,9-10H2,(H,21,22)
InChI Key:
DOHIVGMNASTKIY-UHFFFAOYSA-N
SMILES:
OC(=O)CCCSCC(c1ccc(cc1Cl)Cl)(Cn1cncc1)O
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.042g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
389.291g/mol
Monoisotopic Mass:
388.042g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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