Chemical ID: 7215638

Cc1cc(nn1CCc2nc3c4c(c(sc4ncn3n2)C)c5ccccc5)C(F)(F)F
Chemical ID:
7215638
Name [?]:
None
SMILES [?]:
Cc1cc(nn1CCc2nc3c4c(c(sc4ncn3n2)C)c5ccccc5)C(F)(F)F
InChi [?]:
InChI=1/C21H17F3N6S/c1-12-10-15(21(22,23)24)27-29(12)9-8-16-26-19-18-17(14-6-4-3-5-7-14)13(2)31-20(18)25-11-30(19)28-16/h3-7,10-11H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,24,26,23,27,8,7,3,18,2,14,22,4,9,13,12,11,16,28,29,30,31,17,10,5,20,6,19,15/E:(4,5)(6,7)(22,23,24)/rA:31nCCCCNNCCCNCCCCSCNCNNCCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;d10;s11;s12;d13;s14;d12s15;s16;d17;s11s18;d9s19;s14;s13;s22;d23;s24;d25;d22s26;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17F3N6S
All Atoms:48
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.1544
Area:613.972
Solvation:-3.19495
Coulombic:-41.6112
Bond Count [?]
All:35
Single:25
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:442.461
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.87
LogP (Chemaxon):5.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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