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Chemical ID: 4150897
Chemical ID:
4150897
Name [?]:
4-thioxo-3,5-diazabicyclo[4.3.0]non-10-en-2-one
SMILES [?]:
C1Cc2c([nH]c(=S)[nH]c2=O)C1
InChi [?]:
InChI=1/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,11,3,4,9,6,5,8,10,7/rA:11nCCCCNCSNCOC/rB:s1;s2;d3;s4;s5;d6;s6;s3s8;d9;s1s4;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8N2OS |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.47216 |
Area: | 311.531 |
Solvation: | -1.31611 |
Coulombic: | -32.3687 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 168.217 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.2 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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