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Chemical ID: 6473737
Chemical ID:
6473737
Name [?]:
4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-(3-pyridyl)butan-1-one
SMILES [?]:
c1cc(cnc1)C(C(C(Cl)(Cl)Cl)O)C(=O)c2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C15H10Cl5NO2/c16-9-3-4-10(11(17)6-9)13(22)12(14(23)15(18,19)20)8-2-1-5-21-7-8/h1-7,12,14,23H
InChi Info:
AuxInfo=1/0/N:1,2,18,17,6,20,4,3,19,16,21,7,14,8,9,23,22,10,11,12,5,15,13/E:(18,19,20)/rA:23cCCCCNCCCCClClClOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s9;s9;s8;s7;d14;s14;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10Cl5NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.16711 |
Area: | 536.294 |
Solvation: | -4.24024 |
Coulombic: | -31.7971 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.509 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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