Chemical ID: 6844355

CC1CCc2c(sc3c2c(=O)n(nn3)CC(=O)Nc4cccc(c4)C(F)(F)F)C1
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

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Experimental Annotations

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Descriptor Annotations

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