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Chemical ID: 4448649
Chemical ID:
4448649
Name [?]:
4-[(3,4-dihydroxyphenyl)methylene]-3-phenyl-isoxazol-5-one
SMILES [?]:
c1ccc(cc1)C2=NOC(=O)C2=Cc3ccc(c(c3)O)O
InChi [?]:
InChI=1/C16H11NO4/c18-13-7-6-10(9-14(13)19)8-12-15(17-21-16(12)20)11-4-2-1-3-5-11/h1-9,18-19H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,15,16,13,19,14,4,12,17,18,7,10,8,21,20,11,9/E:(2,3)(4,5)/rA:21nCCCCCCCNOCOCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s7s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.33415 |
Area: | 423.62 |
Solvation: | -4.25635 |
Coulombic: | -49.6025 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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