Chemical ID: 4702344

COC(=O)CC1COc2ccccc2N1C(=O)c3cccc(c3)C(F)(F)F
Chemical ID:
4702344
Name [?]:
methyl 2-[7-[3-(trifluoromethyl)benzoyl]-10-oxa-7-azabicyclo[4.4.0]deca-2,4,11-trien-8-yl]acetate
SMILES [?]:
COC(=O)CC1COc2ccccc2N1C(=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C19H16F3NO4/c1-26-17(24)10-14-11-27-16-8-3-2-7-15(16)23(14)18(25)12-5-4-6-13(9-12)19(20,21)22/h2-9,14H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,20,19,21,13,10,23,5,7,18,22,6,14,9,3,16,24,25,26,27,15,4,17,2,8/E:(20,21,22)/rA:27cCOCOCCCOCCCCCCNCOCCCCCCCFFF/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s6s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16F3NO4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:7.76776
Area:517.108
Solvation:-5.15993
Coulombic:-61.4563
Bond Count [?]
All:29
Single:21
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:379.33
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.66
LogP (Chemaxon):3.15

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Descriptor Annotations

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