ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4254923

Chemical ID:

4254923

Name [?]:

4-(4-chlorophenyl)-3-methyl-4-oxo-butanoic acid

SMILES [?]:

CC(CC(=O)O)C(=O)c1ccc(cc1)Cl

InChi [?]:

InChI=1/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,10,14,11,13,3,2,9,12,4,7,15,5,6,8/E:(2,3)(4,5)(13,14)/rA:15cCCCCOOCOCCCCCCCl/rB:s1;s2;s3;d4;s4;s2;d7;s7;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁ClO₃
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	1

ZAP Information [?]

Total:	7.60449
Area:	404.511
Solvation:	-2.50829
Coulombic:	-34.8246

Bond Count [?]

All:	15
Single:	10
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	226.656
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.15
LogP (Chemaxon):	2.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value