Chemical ID: 5781273

COc1cc2c(c(c1OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)C(F)(F)F)O
Chemical ID:
5781273
Name [?]:
None
SMILES [?]:
COc1cc2c(c(c1OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)C(F)(F)F)O
InChi [?]:
InChI=1/C21H20F3NO6/c1-29-16-8-10-4-6-13(25-20(28)21(22,23)24)12-9-15(27)14(26)7-5-11(12)17(10)19(31-3)18(16)30-2/h5,7-9,13H,4,6H2,1-3H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,12,23,14,22,15,4,19,5,13,20,21,16,17,3,6,8,7,25,27,28,29,30,24,31,18,26,2,9,11/E:(22,23,24)/rA:31cCOCCCCCCOCOCCCCCCOCCCCCNCOCFFFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;d13;s14;d15;s16;d17;s17;s13d19;s20;s21;s5s22;s21;s24;d25;s25;s27;s27;s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20F3NO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:6.52282
Area:573.81
Solvation:-7.82243
Coulombic:-90.1781
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:2.3
LogP (Chemaxon):3.39

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Descriptor Annotations

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