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Chemical ID: 4099625
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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