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Chemical ID: 4909685
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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