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Chemical ID: 3990354
Chemical ID:
3990354
Name [?]:
4-[bis(2-cyanoethyl)sulfamoyl]benzoic acid
SMILES [?]:
c1cc(ccc1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N
InChi [?]:
InChI=1/C13H13N3O4S/c14-7-1-9-16(10-2-8-15)21(19,20)12-5-3-11(4-6-12)13(17)18/h3-6H,1-2,9-10H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:15,19,1,5,2,4,16,20,14,18,6,3,7,17,21,13,8,9,11,12,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:21.6/rA:21nCCCCCCCOOSOONCCCNCCCN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;d10;d10;s10;s13;s14;s15;t16;s13;s18;s19;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.53533 |
Area: | 520.282 |
Solvation: | -4.47173 |
Coulombic: | -38.0101 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 307.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.03 |
LogP (Chemaxon): | 0.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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