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Chemical ID: 4328544
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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