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Chemical ID: 6926497
Chemical ID:
6926497
Name [?]:
9-amino-2-methyl-N-(o-tolyl)-4-(trifluoromethyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1ccccc1NC(=O)c2c(c3c(cc(nc3s2)C(F)(F)F)C)N
InChi [?]:
InChI=1/C17H14F3N3OS/c1-8-5-3-4-6-10(8)22-15(24)14-13(21)12-9(2)7-11(17(18,19)20)23-16(12)25-14/h3-7H,21H2,1-2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,24,4,5,3,6,15,2,14,7,16,13,12,11,9,18,20,21,22,23,25,8,17,10,19/E:(18,19,20)/rA:25nCCCCCCCNCOCCCCCCNCSCFFFCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;s20;s20;s14;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14F3N3OS |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4327 |
Area: | 519.746 |
Solvation: | -2.56089 |
Coulombic: | -64.0338 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.374 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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