ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5078080

Chemical ID:

5078080

Name [?]:

3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-ol

SMILES [?]:

c1cc(cc(c1)Cl)N2CCN(CC2)CCCO

InChi [?]:

InChI=1/C13H19ClN2O/c14-12-3-1-4-13(11-12)16-8-6-15(7-9-16)5-2-10-17/h1,3-4,11,17H,2,5-10H2

InChi Info:

AuxInfo=1/0/N:1,15,6,2,14,10,12,9,13,16,4,5,3,7,11,8,17/E:(6,7)(8,9)/rA:17nCCCCCCClNCCNCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉ClN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36093
Area:	451.843
Solvation:	-2.93513
Coulombic:	-28.7752

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	254.756
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.14
LogP (Chemaxon):	2.24

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