Chemical ID: 4099625

COCCn1c(=O)c2c(nn1)scn2
Chemical ID:
4099625
Name [?]:
3-(2-methoxyethyl)-7-thia-3,4,5,9-tetrazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
COCCn1c(=O)c2c(nn1)scn2
InChi [?]:
InChI=1/C7H8N4O2S/c1-13-3-2-11-7(12)5-6(9-10-11)14-4-8-5/h4H,2-3H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,13,8,9,6,14,10,11,5,7,2,12/rA:14nCOCCNCOCCNNSCN/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;s5d10;s9;s12;s8d13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H8N4O2S
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:5.71523
Area:367.083
Solvation:-3.46185
Coulombic:-27.8448
Bond Count [?]
All:15
Single:11
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:212.23
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:-0.44
LogP (Chemaxon):-0.43

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