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Chemical ID: 4566265
Chemical ID:
4566265
Name [?]:
4-[(3,4-dimethoxyphenyl)methylene]-3-phenyl-isoxazol-5-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=NOC2=O)c3ccccc3
InChi [?]:
InChI=1/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-17(19-23-18(14)20)13-6-4-3-5-7-13/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,21,20,22,19,23,5,4,11,7,6,18,12,3,8,13,16,14,17,2,9,15/E:(4,5)(6,7)/rA:23nCOCCCCCCOCCCCNOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s14;s12s15;d16;s13;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.00636 |
Area: | 461.942 |
Solvation: | -5.54218 |
Coulombic: | -31.7635 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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