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Chemical ID: 6728143
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
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Experimental Annotations
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Descriptor Annotations
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