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Chemical ID: 5684528
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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Experimental Annotations
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Descriptor Annotations
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