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Chemical ID: 6725725
Chemical ID:
6725725
Name [?]:
None
SMILES [?]:
CCn1c2ccccc2c3c1nc(nn3)SCC(=O)[O-]
InChi [?]:
InChI=1/C13H12N4O2S/c1-2-17-9-6-4-3-5-8(9)11-12(17)14-13(16-15-11)20-7-10(18)19/h3-6H,2,7H2,1H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,5,17,9,4,18,10,11,13,12,15,14,3,19,20,16/E:(18,19)/rA:20nCCNCCCCCCCCNCNNSCCOO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N4O2S- |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.0979 |
Area: | 468.802 |
Solvation: | -43.8179 |
Coulombic: | -18.7556 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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