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Chemical ID: 4159105
Chemical ID:
4159105
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)CC(=O)Nc3cccc(c3)C(F)(F)F)C
InChi [?]:
InChI=1/C17H14F3N3O2S/c1-9-10(2)26-15-14(9)16(25)23(8-21-15)7-13(24)22-12-5-3-4-11(6-12)17(18,19)20/h3-6,8H,7H2,1-2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,18,19,17,21,12,10,2,3,20,16,13,6,5,7,22,23,24,25,11,15,9,14,8,4/E:(18,19,20)/rA:26nCCCSCCCONCNCCONCCCCCCCFFFC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14F3N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46605 |
Area: | 542.275 |
Solvation: | -4.09083 |
Coulombic: | -60.3814 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.85 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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