Chemical ID: 5781400

COc1ccc-2c(cc1=O)C(CCc3c2c(c(c(c3)OC)OC)OC)NC(=O)C(F)(F)F
Chemical ID:
5781400
Name [?]:
None
SMILES [?]:
COc1ccc-2c(cc1=O)C(CCc3c2c(c(c(c3)OC)OC)OC)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C22H22F3NO6/c1-29-16-8-6-12-13(10-15(16)27)14(26-21(28)22(23,24)25)7-5-11-9-17(30-2)19(31-3)20(32-4)18(11)12/h6,8-10,14H,5,7H2,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,21,23,25,13,5,12,4,19,8,14,6,7,11,9,3,18,15,17,16,27,29,30,31,32,26,10,28,2,20,22,24/E:(23,24,25)/rA:32cCOCCCCCCCOCCCCCCCCCOCOCOCNCOCFFF/rB:s1;s2;d3;s4;d5;s6;d7;s3s8;d9;s7;s11;s12;s13;s6s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s16;s24;s11;s26;d27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22F3NO6
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:6.42418
Area:595.776
Solvation:-8.47021
Coulombic:-81.287
Bond Count [?]
All:34
Single:26
Double:8
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:453.408
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.19
LogP (Chemaxon):2.77

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Descriptor Annotations

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