Chemical ID: 6725725

CCn1c2ccccc2c3c1nc(nn3)SCC(=O)[O-]
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

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