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Chemical ID: 4064007

Chemical ID:

4064007

Name [?]:

3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]propane-1,2-diol

SMILES [?]:

Cc1ccc(cc1N2CCN(CC2)CC(CO)O)Cl

InChi [?]:

InChI=1/C14H21ClN2O2/c1-11-2-3-12(15)8-14(11)17-6-4-16(5-7-17)9-13(19)10-18/h2-3,8,13,18-19H,4-7,9-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,4,10,12,9,13,6,14,16,2,5,15,7,19,11,8,17,18/E:(4,5)(6,7)/rA:19cCCCCCCCNCCNCCCCCOOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁ClN₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	7.28631
Area:	484.606
Solvation:	-4.82884
Coulombic:	-44.2202

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	284.782
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.34
LogP (Chemaxon):	2.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value