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Chemical ID: 4702344
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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