ChemDB: Chemical Search
Download
Chemical ID: 6826598
Chemical ID:
6826598
Name [?]:
3-(4-chlorophenyl)-4-[(3,5-dichloro-2-hydroxy-phenyl)methylene]isoxazol-5-one
SMILES [?]:
c1cc(ccc1C2=NOC(=O)C2=Cc3cc(cc(c3O)Cl)Cl)Cl
InChi [?]:
InChI=1/C16H8Cl3NO3/c17-10-3-1-8(2-4-10)14-12(16(22)23-20-14)6-9-5-11(18)7-13(19)15(9)21/h1-7,21H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,15,13,17,6,14,3,16,12,18,7,19,10,23,22,21,8,20,11,9/E:(1,2)(3,4)/rA:23nCCCCCCCNOCOCCCCCCCCOClClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s7s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s18;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H8Cl3NO3 |
All Atoms: | 31 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97618 |
Area: | 488.619 |
Solvation: | -3.23929 |
Coulombic: | -34.1822 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 368.598 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|