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Chemical ID: 6642924
Chemical ID:
6642924
Name [?]:
2-(4-benzofuran-2-yl-3-methyl-isoxazol-5-yl)-5-methoxy-phenol
SMILES [?]:
Cc1c(c(on1)c2ccc(cc2O)OC)c3cc4ccccc4o3
InChi [?]:
InChI=1/C19H15NO4/c1-11-18(17-9-12-5-3-4-6-16(12)23-17)19(24-20-11)14-8-7-13(22-2)10-15(14)21/h3-10,21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,20,21,19,22,9,8,17,11,2,18,10,7,12,23,16,3,4,6,13,14,24,5/rA:24nCCCCONCCCCCCOOCCCCCCCCCO/rB:s1;s2;d3;s4;d2s5;s4;s7;d8;s9;d10;d7s11;s12;s10;s14;s3;d16;s17;s18;d19;s20;d21;d18s22;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.54509 |
Area: | 503.748 |
Solvation: | -5.04861 |
Coulombic: | -34.7744 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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