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Chemical ID: 5766182
Chemical ID:
5766182
Name [?]:
3-cyclohexyl-4-[(4-ethoxyphenyl)methylene]isoxazol-5-one
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=NOC2=O)C3CCCCC3
InChi [?]:
InChI=1/C18H21NO3/c1-2-21-15-10-8-13(9-11-15)12-16-17(19-22-18(16)20)14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,18,22,6,8,5,9,10,7,17,4,11,12,15,13,16,3,14/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCCOCCCCCCCCCNOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s13;s11s14;d15;s12;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83131 |
Area: | 476.561 |
Solvation: | -3.08272 |
Coulombic: | -24.9679 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.364 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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