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Chemical ID: 5787680
Chemical ID:
5787680
Name [?]:
8-amino-2-thia-5-azabicyclo[4.4.0]deca-6,8,10-trien-4-one
SMILES [?]:
c1cc2c(cc1N)NC(=O)CS2
InChi [?]:
InChI=1/C8H8N2OS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,4,3,9,7,8,10,12/rA:12nCCCCCCNNCOCS/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s9;s3s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2OS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.28457 |
Area: | 325.285 |
Solvation: | -1.84757 |
Coulombic: | -36.8466 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 180.228 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.4 |
LogP (Chemaxon): | 0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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