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Chemical ID: 3966462

Chemical ID:

3966462

Name [?]:

3-(4-phenylpiperazin-1-yl)propane-1,2-diol

SMILES [?]:

c1ccc(cc1)N2CCN(CC2)CC(CO)O

InChi [?]:

InChI=1/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,9,11,8,12,13,15,4,14,10,7,16,17/E:(2,3)(4,5)(6,7)(8,9)/rA:17cCCCCCCNCCNCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀N₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	5.66173
Area:	429.188
Solvation:	-5.06797
Coulombic:	-44.1192

Bond Count [?]

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

Chemical Properties

Molecular Weight:	236.31
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.49
LogP (Chemaxon):	1.3

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