Chemical ID: 7218429

CC(c1nc2c3cnn(c3ncn2n1)c4ccccc4)n5c(cc(n5)C(F)(F)F)C6CC6
Chemical ID:
7218429
Name [?]:
None
SMILES [?]:
CC(c1nc2c3cnn(c3ncn2n1)c4ccccc4)n5c(cc(n5)C(F)(F)F)C6CC6
InChi [?]:
InChI=1/C21H17F3N8/c1-12(31-16(13-7-8-13)9-17(28-31)21(22,23)24)18-27-20-15-10-26-32(14-5-3-2-4-6-14)19(15)25-11-30(20)29-18/h2-6,9-13H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,16,20,31,32,23,7,12,2,30,15,6,22,24,3,10,5,26,27,28,29,11,8,4,25,14,13,21,9/E:(3,4)(5,6)(7,8)(22,23,24)/rA:32cCCCNCCCNNCNCNNCCCCCCNCCCNCFFFCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d6s9;s10;d11;s5s12;d3s13;s9;s15;d16;s17;d18;d15s19;s2;s21;d22;s23;s21d24;s24;s26;s26;s26;s22;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17F3N8
All Atoms:49
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.0957
Area:636.15
Solvation:-3.80805
Coulombic:-46.8321
Bond Count [?]
All:37
Single:27
Double:10
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:438.409
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.61
LogP (Chemaxon):5.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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