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Chemical ID: 6407944
Chemical ID:
6407944
Name [?]:
9-amino-2,3,4-trimethyl-N-[2-(trifluoromethyl)phenyl]-7-thia-5-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-8-carboxamide
SMILES [?]:
Cc1c(c2c(c(sc2nc1C)C(=O)Nc3ccccc3C(F)(F)F)N)C
InChi [?]:
InChI=1/C18H16F3N3OS/c1-8-9(2)13-14(22)15(26-17(13)23-10(8)3)16(25)24-12-7-5-4-6-11(12)18(19,20)21/h4-7H,22H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,11,18,17,19,16,2,3,10,20,15,4,5,6,12,8,21,22,23,24,25,9,14,13,7/E:(19,20,21)/rA:26nCCCCCCSCNCCCONCCCCCCCFFFNC/rB:s1;s2;d3;s4;d5;s6;s4s7;d8;d2s9;s10;s6;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s21;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F3N3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.748 |
Area: | 526.9 |
Solvation: | -2.42448 |
Coulombic: | -62.6946 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.4 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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