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Chemical ID: 4691923
Chemical ID:
4691923
Name [?]:
9-methylsulfanyl-6,8,10-triazabicyclo[4.4.0]deca-2,4,8,10-tetraen-7-one
SMILES [?]:
CSc1nc2ccccn2c(=O)n1
InChi [?]:
InChI=1/C8H7N3OS/c1-13-7-9-6-4-2-3-5-11(6)8(12)10-7/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,9,5,3,11,4,13,10,12,2/rA:13nCSCNCCCCCNCON/rB:s1;s2;s3;d4;s5;d6;s7;d8;s5s9;s10;d11;d3s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N3OS |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.40712 |
Area: | 342.583 |
Solvation: | -1.15745 |
Coulombic: | -31.9226 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 193.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | -0.05 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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