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Chemical ID: 3998128
Chemical ID:
3998128
Name [?]:
2-chloro-5-(cyclohexyl-methyl-sulfamoyl)-benzoic acid
SMILES [?]:
CN(C1CCCCC1)S(=O)(=O)c2ccc(c(c2)C(=O)O)Cl
InChi [?]:
InChI=1/C14H18ClNO4S/c1-16(10-5-3-2-4-6-10)21(19,20)11-7-8-13(15)12(9-11)14(17)18/h7-10H,2-6H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,8,13,14,17,3,12,16,15,18,21,2,19,20,10,11,9/E:(3,4)(5,6)(17,18)(19,20)/CRV:21.6/rA:21cCNCCCCCCSOOCCCCCCCOOCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18ClNO4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.43484 |
Area: | 493.932 |
Solvation: | -2.91346 |
Coulombic: | -34.7714 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.816 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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