ChemDB: Chemical Search
Download
Chemical ID: 3951098
Chemical ID:
3951098
Name [?]:
2-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CC(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C17H13F3N2O3/c18-17(19,20)11-4-3-5-12(8-11)21-15(23)9-22-13-6-1-2-7-14(13)25-10-16(22)24/h1-8H,9-10H2,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,6,3,21,12,10,20,16,5,4,13,8,22,23,24,25,15,7,14,9,11/E:(18,19,20)/rA:25nCCCCCCNCOCOCCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13F3N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50227 |
Area: | 505.961 |
Solvation: | -5.14676 |
Coulombic: | -63.4906 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|