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Chemical ID: 5800096
Chemical ID:
5800096
Name [?]:
N-[(2-hydroxy-4-methyl-phenyl)methyleneamino]-5-methyl-3-phenyl-isoxazole-4-carboxamide
SMILES [?]:
Cc1ccc(c(c1)O)C=NNC(=O)c2c(onc2c3ccccc3)C
InChi [?]:
InChI=1/C19H17N3O3/c1-12-8-9-15(16(23)10-12)11-20-21-19(24)17-13(2)25-22-18(17)14-6-4-3-5-7-14/h3-11,23H,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,25,22,21,23,20,24,3,4,7,9,2,15,19,5,6,14,18,12,10,11,17,8,13,16/E:(4,5)(6,7)/rA:25nCCCCCCCOCNNCOCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;w9;s10;s11;d12;s12;d14;s15;s16;s14d17;s18;s19;d20;s21;d22;d19s23;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24281 |
Area: | 547.163 |
Solvation: | -4.43625 |
Coulombic: | -39.8145 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.357 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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