Chemical ID: 4186300

COc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)O)C(F)(F)F
Chemical ID:
4186300
Name [?]:
4-(4-methoxyphenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylic acid
SMILES [?]:
COc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C15H10F3N3O3/c1-24-9-4-2-8(3-5-9)10-6-12(15(16,17)18)21-13(19-10)7-11(20-21)14(22)23/h2-7H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,10,15,6,3,9,16,11,13,18,21,22,23,24,14,17,12,19,20,2/E:(2,3)(4,5)(16,17,18)(22,23)/rA:24nCOCCCCCCCCCNCNCCNCOOCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d9s13;d13;s15;s12d16;s16;d18;s18;s11;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H10F3N3O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:7.78463
Area:499.243
Solvation:-4.69646
Coulombic:-64.5383
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:337.254
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.55
LogP (Chemaxon):3.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue