ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4172005

Chemical ID:

4172005

Name [?]:

1-[(2,4-dichlorophenyl)methyl]piperidin-4-ol

SMILES [?]:

c1cc(c(cc1Cl)Cl)CN2CCC(CC2)O

InChi [?]:

InChI=1/C12H15Cl2NO/c13-10-2-1-9(12(14)7-10)8-15-5-3-11(16)4-6-15/h1-2,7,11,16H,3-6,8H2

InChi Info:

AuxInfo=1/0/N:2,1,12,14,11,15,5,9,3,6,13,4,7,8,10,16/E:(3,4)(5,6)/rA:16nCCCCCCClClCNCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;s12;s13;s10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅Cl₂NO
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.365
Area:	430.02
Solvation:	-2.38549
Coulombic:	-23.1242

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	260.159
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.85
LogP (Chemaxon):	2.52

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