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Chemical ID: 6728166
Chemical ID:
6728166
Name [?]:
(2,6-dichlorophenyl)methyl-(ethoxycarbonylmethyl)ammonium
SMILES [?]:
CCOC(=O)C[NH2+]Cc1c(cccc1Cl)Cl
InChi [?]:
InChI=1/C11H13Cl2NO2/c1-2-16-11(15)7-14-6-8-9(12)4-3-5-10(8)13/h3-5,14H,2,6-7H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,8,6,9,10,14,4,16,15,7,5,3/E:(4,5)(9,10)(12,13)/rA:16nCCOCOCN+CCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s10;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14Cl2NO2+ |
All Atoms: | 30 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.8442 |
Area: | 453.825 |
Solvation: | -34.1898 |
Coulombic: | 18.6812 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.14 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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