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Chemical ID: 6844355
Chemical ID:
6844355
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)n(nn3)CC(=O)Nc4cccc(c4)C(F)(F)F)C1
InChi [?]:
InChI=1/C19H17F3N4O2S/c1-10-5-6-13-14(7-10)29-17-16(13)18(28)26(25-24-17)9-15(27)23-12-4-2-3-11(8-12)19(20,21)22/h2-4,8,10H,5-7,9H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,3,4,29,24,15,2,23,19,5,6,16,9,8,10,25,26,27,28,18,14,13,12,17,11,7/E:(20,21,22)/rA:29cCCCCCCSCCCONNNCCONCCCCCCCFFFC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s12;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F3N4O2S |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9266 |
Area: | 589.834 |
Solvation: | -3.81922 |
Coulombic: | -54.2758 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 422.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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