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Chemical ID: 6949405
Chemical ID:
6949405
Name [?]:
7-(2,2-dimethylpropanoylamino)-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide
SMILES [?]:
CC(C)(C)C(=O)Nc1c(c2c(s1)CCC2)C(=O)N
InChi [?]:
InChI=1/C13H18N2O2S/c1-13(2,3)12(17)15-11-9(10(14)16)7-5-4-6-8(7)18-11/h4-6H2,1-3H3,(H2,14,16)(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,14,15,13,10,11,9,16,8,5,2,18,7,17,6,12/E:(1,2,3)/rA:18nCCCCCONCCCCSCCCCON/rB:s1;s2;s2;s2;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;s10s14;s9;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O2S |
All Atoms: | 36 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.47985 |
Area: | 447.117 |
Solvation: | -2.69807 |
Coulombic: | -46.0586 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 266.36 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 0.49 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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