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Chemical ID: 6666895
Chemical ID:
6666895
Name [?]:
2-thia-5-azabicyclo[5.4.0]undeca-8,10,12-trien-4-one
SMILES [?]:
c1ccc2c(c1)CNC(=O)CS2
InChi [?]:
InChI=1/C9H9NOS/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4H,5-6H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,11,5,4,9,8,10,12/rA:12nCCCCCCCNCOCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s4s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NOS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.35739 |
Area: | 320.272 |
Solvation: | -1.6494 |
Coulombic: | -22.449 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 179.24 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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