Chemical ID: 5684528

c1cc(ccc1COC(=O)c2c(ccc(c2Cl)Cl)Cl)C#N
Chemical ID:
5684528
Name [?]:
(4-cyanophenyl)methyl 2,3,6-trichlorobenzoate
SMILES [?]:
c1cc(ccc1COC(=O)c2c(ccc(c2Cl)Cl)Cl)C#N
InChi [?]:
InChI=1/C15H8Cl3NO2/c16-11-5-6-12(17)14(18)13(11)15(20)21-8-10-3-1-9(7-19)2-4-10/h1-6H,8H2
InChi Info:
AuxInfo=1/0/N:2,4,1,5,13,14,20,7,3,6,12,15,11,16,9,19,18,17,21,10,8/E:(1,2)(3,4)/rA:21nCCCCCCCOCOCCCCCCClClClCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;s12;s3;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H8Cl3NO2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.8962
Area:531.918
Solvation:-2.40176
Coulombic:-25.098
Bond Count [?]
All:22
Single:14
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:340.588
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.26
LogP (Chemaxon):4.74

Name Annotations

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Descriptor Annotations

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