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Chemical ID: 3999624
Chemical ID:
3999624
Name [?]:
3-(ethylsulfamoyl)benzoic acid
SMILES [?]:
CCNS(=O)(=O)c1cccc(c1)C(=O)O
InChi [?]:
InChI=1/C9H11NO4S/c1-2-10-15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,9,10,8,12,11,7,13,3,14,15,5,6,4/E:(11,12)(13,14)/CRV:15.6/rA:15nCCNSOOCCCCCCCOO/rB:s1;s2;s3;d4;d4;s4;s7;d8;s9;d10;d7s11;s11;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO4S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.18057 |
Area: | 395.378 |
Solvation: | -2.70388 |
Coulombic: | -39.3007 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 229.254 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.91 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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