Chemical ID: 5781274

COc1ccc-2c(cc1=O)C(CCc3c2c(c(c(c3)OC)O)OC)NC(=O)C(F)(F)F
Chemical ID:
5781274
Name [?]:
None
SMILES [?]:
COc1ccc-2c(cc1=O)C(CCc3c2c(c(c(c3)OC)O)OC)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C21H20F3NO6/c1-29-15-7-5-11-12(9-14(15)26)13(25-20(28)21(22,23)24)6-4-10-8-16(30-2)18(27)19(31-3)17(10)11/h5,7-9,13,27H,4,6H2,1-3H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,21,24,13,5,12,4,19,8,14,6,7,11,9,3,18,15,17,16,26,28,29,30,31,25,10,22,27,2,20,23/E:(22,23,24)/rA:31cCOCCCCCCCOCCCCCCCCCOCOOCNCOCFFF/rB:s1;s2;d3;s4;d5;s6;d7;s3s8;d9;s7;s11;s12;s13;s6s14;d15;s16;d17;d14s18;s18;s20;s17;s16;s23;s11;s25;d26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20F3NO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:5.6756
Area:573.201
Solvation:-8.65441
Coulombic:-89.2506
Bond Count [?]
All:33
Single:25
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:439.382
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.27
LogP (Chemaxon):2.74

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