Chemical ID: 6728143

CC(C)C(C(=O)[O-])[NH2+]Cc1c(cccc1Cl)Cl
Chemical ID:
6728143
Name [?]:
2-[(2,6-dichlorophenyl)methylammonio]-3-methyl-butanoate
SMILES [?]:
CC(C)C(C(=O)[O-])[NH2+]Cc1c(cccc1Cl)Cl
InChi [?]:
InChI=1/C12H15Cl2NO2/c1-7(2)11(12(16)17)15-6-8-9(13)4-3-5-10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,9,2,10,11,15,4,5,17,16,8,6,7/E:(1,2)(4,5)(9,10)(13,14)(16,17)/rA:17cCCCCCOO-N+CCCCCCCClCl/rB:s1;s2;s2;s4;d5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s15;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15Cl2NO2
All Atoms:32
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:-19.5109
Area:431.312
Solvation:-30.2937
Coulombic:-13.2279
Bond Count [?]
All:17
Single:13
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:276.158
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.86
LogP (Chemaxon):1.1

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue