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Chemical ID: 6422981
Chemical ID:
6422981
Name [?]:
3-(3,4-dichlorophenoxy)propanoic acid
SMILES [?]:
c1cc(c(cc1OCCC(=O)O)Cl)Cl
InChi [?]:
InChI=1/C9H8Cl2O3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,9,8,5,6,3,4,10,14,13,11,12,7/E:(12,13)/rA:14nCCCCCCOCCCOOClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s10;s4;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8Cl2O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.53358 |
Area: | 405.293 |
Solvation: | -2.59873 |
Coulombic: | -34.145 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 235.063 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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