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1197193-10-4 | Benzoic acid, 2-(4-methyl-1-piperazinyl)-4-(methylsulfonyl)-
CAS No: 1197193-10-4 Catalog No: AG000PJ4 MDL No:MFCD13191616
Product Description
Catalog Number:
AG000PJ4
Chemical Name:
Benzoic acid, 2-(4-methyl-1-piperazinyl)-4-(methylsulfonyl)-
CAS Number:
1197193-10-4
Molecular Formula:
C13H18N2O4S
Molecular Weight:
298.3580
MDL Number:
MFCD13191616
IUPAC Name:
2-(4-methylpiperazin-1-yl)-4-methylsulfonylbenzoic acid
InChI:
InChI=1S/C13H18N2O4S/c1-14-5-7-15(8-6-14)12-9-10(20(2,18)19)3-4-11(12)13(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChI Key:
AFDDQQRUJDNNQM-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1cc(ccc1C(=O)O)S(=O)(=O)C
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.099g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.357g/mol
Monoisotopic Mass:
298.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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