Chemical ID: 4733530

COc1ccc2nnc(n2n1)c3ccc(cc3)C(F)(F)F
Chemical ID:
4733530
Name [?]:
4-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
COc1ccc2nnc(n2n1)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C13H9F3N4O/c1-21-11-7-6-10-17-18-12(20(10)19-11)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,17,14,16,5,4,12,15,6,3,9,18,19,20,21,7,8,11,10,2/E:(2,3)(4,5)(14,15,16)/rA:21nCOCCCCNNCNNCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;s7;d8;s6s9;d3s10;s9;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9F3N4O
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.98238
Area:434.292
Solvation:-2.87493
Coulombic:-39.3362
Bond Count [?]
All:23
Single:16
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:294.232
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.36
LogP (Chemaxon):3.22

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