Chemical ID: 3990354

c1cc(ccc1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N
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

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