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Chemical ID: 4400888
Chemical ID:
4400888
Name [?]:
dimethyl 4-(2,3-dichlorophenyl)-1-(2-methoxyethyl)-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
COCCN1C=C(C(C(=C1)C(=O)OC)c2cccc(c2Cl)Cl)C(=O)OC
InChi [?]:
InChI=1/C18H19Cl2NO5/c1-24-8-7-21-9-12(17(22)25-2)15(13(10-21)18(23)26-3)11-5-4-6-14(19)16(11)20/h4-6,9-10,15H,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,26,17,16,18,4,3,10,6,15,9,7,19,8,20,11,23,22,21,5,12,24,2,13,25/E:(2,3)(9,10)(12,13)(17,18)(22,23)(25,26)/rA:26nCOCCNCCCCCCOOCCCCCCCClClCOOC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5d9;s9;d11;s11;s13;s8;s15;d16;s17;d18;d15s19;s20;s19;s7;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19Cl2NO5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68322 |
Area: | 559.386 |
Solvation: | -4.30144 |
Coulombic: | -53.2195 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 400.253 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.37 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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