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ASN 02915708 3-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,,4

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摘 要:ASN 02915708 3-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]propanoic acid,Canonical SMILES: CC1=CC=CC=C1OCC2=NN=C(N2C3=CC(=CC=C3)Cl)SCCC(=O)O,InChI: InChI=1/C19H18ClN3O3S/c1-13-5-2-3-8-16(13)26-12-17-21-22-19(27-10-9
[Synonyms]
ASN 02915708
[Structure]
ASN 02915708 3-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,,4

[ Properties Computed from Structure]
Molecular Weight403.88252 [g/mol]
Molecular FormulaC19H18ClN3O3S
XLogP5.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Exact Mass403.07574
MonoIsotopic Mass403.07574
Topological Polar Surface Area77.2
Heavy Atom Count27
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanyl]propanoic acid
Canonical SMILES: CC1=CC=CC=C1OCC2=NN=C(N2C3=CC(=CC=C3)Cl)SCCC(=O)O
InChI: InChI=1/C19H18ClN3O3S/c1-13-5-2-3-8-16(13)26-12-17-21-22-19(27-10-9-18
(24)25)23(17)15-7-4-6-14(20)11-15/h2-8,11H,9-10,12H2,1H3,(H,24,
25)/f/h24H

 
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