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Chemical ID: 6142828
Chemical ID:
6142828
Name [?]:
3-amino-7,8-dimethyl-4,9-dithia-2-azabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1c(sc2c1c(=O)sc(n2)N)C
InChi [?]:
InChI=1/C8H8N2OS2/c1-3-4(2)12-6-5(3)7(11)13-8(9)10-6/h1-2H3,(H2,9,10)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,6,5,7,10,12,11,8,4,9/rA:13nCCCSCCCOSCNNC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2OS2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50679 |
Area: | 353.885 |
Solvation: | -1.34033 |
Coulombic: | -31.8011 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 212.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.07 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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