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Chemical ID: 5766190
Chemical ID:
5766190
Name [?]:
4-benzylidene-3-(4-phenylphenyl)-isoxazol-5-one
SMILES [?]:
c1ccc(cc1)C=C2C(=NOC2=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C22H15NO2/c24-22-20(15-16-7-3-1-4-8-16)21(23-25-22)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-15H
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,16,18,15,19,7,4,20,17,14,8,9,12,10,13,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCNOCOCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s10;s8s11;d12;s9;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15NO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1594 |
Area: | 497.076 |
Solvation: | -2.26747 |
Coulombic: | -20.9143 |
Bond Count [?]
All: | 28 |
Single: | 16 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.11 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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