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Chemical ID: 6049941
Chemical ID:
6049941
Name [?]:
N-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-2-oxa-6-azabicyclo[3.3.0]octa-3,7,9-triene-7-carboxamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)c2cc3c(n2Cc4ccc(cc4)F)cco3
InChi [?]:
InChI=1/C22H19FN2O2/c1-14-3-8-18(11-15(14)2)24-22(26)20-12-21-19(9-10-27-21)25(20)13-16-4-6-17(23)7-5-16/h3-12H,13H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,3,19,23,20,22,4,25,26,6,13,17,2,7,18,21,5,15,12,14,10,24,9,16,11,27/E:(4,5)(6,7)/rA:27nCCCCCCCCNCOCCCCNCCCCCCCFCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;d12;s13;d14;s12s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s15;d25;s14s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19FN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0787 |
Area: | 557.353 |
Solvation: | -3.85512 |
Coulombic: | -40.6057 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.23 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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