ChemDB: Chemical Search
Download
Chemical ID: 4733530
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|