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1259956-29-0 | Benzeneacetic acid, α-amino-2-[(4-chlorophenyl)thio]-
CAS No: 1259956-29-0 Catalog No: AG000QNA MDL No:
Product Description
Catalog Number:
AG000QNA
Chemical Name:
Benzeneacetic acid, α-amino-2-[(4-chlorophenyl)thio]-
CAS Number:
1259956-29-0
Molecular Formula:
C14H12ClNO2S
Molecular Weight:
293.7686
IUPAC Name:
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
InChI:
InChI=1S/C21H22N4O4/c1-4-29-16-7-5-6-15(11-16)17-12-18(24-23-17)21(26)25-22-13-14-8-9-19(27-2)20(10-14)28-3/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)/b22-13+
InChI Key:
TXNVQMYADKAFRF-LPYMAVHISA-N
SMILES:
Clc1ccc(cc1)Sc1ccccc1C(C(=O)O)N
Properties
Complexity:
547
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
394.164g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
394.431g/mol
Monoisotopic Mass:
394.164g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
97.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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