Chemical ID: 4328544

COc1cc(ccc1O)C=C2C(=NOC2=O)c3ccccc3
Chemical ID:
4328544
Name [?]:
4-[(4-hydroxy-3-methoxy-phenyl)methylene]-3-phenyl-isoxazol-5-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=NOC2=O)c3ccccc3
InChi [?]:
InChI=1/C17H13NO4/c1-21-15-10-11(7-8-14(15)19)9-13-16(18-22-17(13)20)12-5-3-2-4-6-12/h2-10,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,6,7,10,4,5,17,11,8,3,12,15,13,9,16,2,14/E:(3,4)(5,6)/rA:22nCOCCCCCCOCCCNOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s13;s11s14;d15;s12;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:6.50132
Area:445.165
Solvation:-4.62779
Coulombic:-40.9474
Bond Count [?]
All:24
Single:15
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:295.289
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.68
LogP (Chemaxon):3.59

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Descriptor Annotations

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