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Chemical ID: 7202267
Chemical ID:
7202267
Name [?]:
[3-(2,4-dichlorophenoxy)-2-hydroxy-propyl]-(2-hydroxyethyl)-methyl-ammonium
SMILES [?]:
C[NH+](CCO)CC(COc1ccc(cc1Cl)Cl)O
InChi [?]:
InChI=1/C12H17Cl2NO3/c1-15(4-5-16)7-10(17)8-18-12-3-2-9(13)6-11(12)14/h2-3,6,10,16-17H,4-5,7-8H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,11,3,4,14,6,8,13,7,15,10,17,16,2,5,18,9/rA:18cCN+CCOCCCOCCCCCCClClO/rB:s1;s2;s3;s4;s2;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18Cl2NO3+ |
All Atoms: | 36 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -22.6331 |
Area: | 493.717 |
Solvation: | -34.9761 |
Coulombic: | -10.5064 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.182 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.65 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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