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Chemical ID: 3999329
Chemical ID:
3999329
Name [?]:
5-(diethylsulfamoyl)-2-methyl-benzoic acid
SMILES [?]:
CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)O)C
InChi [?]:
InChI=1/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,18,2,4,11,10,14,12,9,13,15,3,16,17,7,8,6/E:(1,2)(4,5)(14,15)(16,17)/CRV:18.6/rA:18nCCNCCSOOCCCCCCCOOC/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO4S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45797 |
Area: | 438.351 |
Solvation: | -2.5008 |
Coulombic: | -34.9083 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 271.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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