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87998-80-9 | Benzoic acid, 4-[[[[(2-chlorophenoxy)acetyl]amino]thioxomethyl]amino]-
CAS No: 87998-80-9 Catalog No: AG004KIB MDL No:
Product Description
Catalog Number:
AG004KIB
Chemical Name:
Benzoic acid, 4-[[[[(2-chlorophenoxy)acetyl]amino]thioxomethyl]amino]-
CAS Number:
87998-80-9
Molecular Formula:
C16H13ClN2O4S
Molecular Weight:
364.8034
IUPAC Name:
4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoic acid
InChI:
InChI=1S/C16H13ClN2O4S/c17-12-3-1-2-4-13(12)23-9-14(20)19-16(24)18-11-7-5-10(6-8-11)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,24)
InChI Key:
QJNWIFXGEHEWPT-UHFFFAOYSA-N
SMILES:
O=C(NC(=S)Nc1ccc(cc1)C(=O)O)COc1ccccc1Cl
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.028g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
364.8g/mol
Monoisotopic Mass:
364.028g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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