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Chemical ID: 7119447

Chemical ID:

7119447

Name [?]:

3-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]propanoic acid

SMILES [?]:

CC(c1ccc(cc1)OC)N2CCN(CC2)CCC(=O)O

InChi [?]:

InChI=1/C16H24N2O3/c1-13(14-3-5-15(21-2)6-4-14)18-11-9-17(10-12-18)8-7-16(19)20/h3-6,13H,7-12H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,10,4,8,5,7,18,17,13,15,12,16,2,3,6,19,14,11,20,21,9/E:(3,4)(5,6)(9,10)(11,12)(19,20)/rA:21cCCCCCCCCOCNCCNCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s2;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄N₂O₃
All Atoms:	45
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.82209
Area:	506.708
Solvation:	-3.84561
Coulombic:	-43.2616

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	292.373
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.4
LogP (Chemaxon):	-1.05

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value