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Chemical ID: 4174281
Chemical ID:
4174281
Name [?]:
7-(2-thienyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
c1cc(sc1)c2csc3c2c(=O)[nH]cn3
InChi [?]:
InChI=1/C10H6N2OS2/c13-9-8-6(7-2-1-3-14-7)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,5,7,14,6,3,10,11,9,13,15,12,4,8/rA:15nCCCSCCCSCCCONCN/rB:s1;d2;s3;d1s4;s3;d6;s7;s8;s6d9;s10;d11;s11;s13;s9d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6N2OS2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.09896 |
Area: | 369.75 |
Solvation: | -2.14479 |
Coulombic: | -26.5392 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 234.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.93 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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