Chemical ID: 4448649

c1ccc(cc1)C2=NOC(=O)C2=Cc3ccc(c(c3)O)O
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

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