Chemical ID: 6826598

c1cc(ccc1C2=NOC(=O)C2=Cc3cc(cc(c3O)Cl)Cl)Cl
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

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