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Chemical ID: 7088663
Chemical ID:
7088663
Name [?]:
5-(3,4-dichlorophenyl)-3-methyl-5-oxo-pentanoic acid
SMILES [?]:
CC(CC(=O)c1ccc(c(c1)Cl)Cl)CC(=O)O
InChi [?]:
InChI=1/C12H12Cl2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,7,8,3,14,11,2,6,9,10,4,15,13,12,5,16,17/E:(16,17)/rA:17cCCCCOCCCCCCClClCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s9;s2;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12Cl2O3 |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05684 |
Area: | 456.874 |
Solvation: | -3.36502 |
Coulombic: | -34.19 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 275.127 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.34 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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