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17659-96-0 | Benzoic acid, 2-hydroxy-4-[[(2-propen-1-ylamino)thioxomethyl]amino]-
CAS No: 17659-96-0 Catalog No: AG0024RJ MDL No:
Product Description
Catalog Number:
AG0024RJ
Chemical Name:
Benzoic acid, 2-hydroxy-4-[[(2-propen-1-ylamino)thioxomethyl]amino]-
CAS Number:
17659-96-0
Molecular Formula:
C11H12N2O3S
Molecular Weight:
252.2896
IUPAC Name:
2-hydroxy-4-(prop-2-enylcarbamothioylamino)benzoic acid
InChI:
InChI=1S/C11H12N2O3S/c1-2-5-12-11(17)13-7-3-4-8(10(15)16)9(14)6-7/h2-4,6,14H,1,5H2,(H,15,16)(H2,12,13,17)
InChI Key:
ZODXLSLUYGAQIE-UHFFFAOYSA-N
SMILES:
C=CCNC(=S)Nc1ccc(c(c1)O)C(=O)O
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.057g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
252.288g/mol
Monoisotopic Mass:
252.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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