Chemical ID: 4520499

CCn1c-2nc(=O)n(c(=O)c2nc(n1)c3cccs3)C
Chemical ID:
4520499
Name [?]:
10-ethyl-4-methyl-8-(2-thienyl)-2,4,7,9,10-pentazabicyclo[4.4.0]deca-1,6,8-triene-3,5-dione
SMILES [?]:
CCn1c-2nc(=O)n(c(=O)c2nc(n1)c3cccs3)C
InChi [?]:
InChI=1/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,17,16,18,15,11,13,4,9,6,12,5,14,8,3,10,7,19/rA:20nCCNCNCONCOCNCNCCCCSC/rB:s1;s2;s3;d4;s5;d6;s6;s8;d9;s4s9;d11;s12;s3d13;s13;d15;s16;d17;s15s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11N5O2S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.21631
Area:458.783
Solvation:-2.25325
Coulombic:-47.8869
Bond Count [?]
All:22
Single:15
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:289.314
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.07
LogP (Chemaxon):1.42

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