Chemical ID: 4909685

Cc1ccc(cc1)S(=O)(=O)N2CCn3c2c(cn3)C#N
Chemical ID:
4909685
Name [?]:
6-(p-tolylsulfonyl)-1,2,6-triazabicyclo[3.3.0]octa-2,4-diene-4-carbonitrile
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2CCn3c2c(cn3)C#N
InChi [?]:
InChI=1/C13H12N4O2S/c1-10-2-4-12(5-3-10)20(18,19)17-7-6-16-13(17)11(8-14)9-15-16/h2-5,9H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,13,12,19,17,2,16,5,15,20,18,14,11,9,10,8/E:(2,3)(4,5)(18,19)/CRV:20.6/rA:20cCCCCCCCSOONCCNCCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s11s14;d15;s16;s14d17;s16;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12N4O2S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:7.79094
Area:439.187
Solvation:-3.18873
Coulombic:-15.0536
Bond Count [?]
All:22
Single:14
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:288.326
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.21
LogP (Chemaxon):1.18

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