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Chemical ID: 4170885

Chemical ID:

4170885

Name [?]:

1-(benzo[1,3]dioxol-5-ylmethyl)-4-(4-chlorophenyl)-piperazine

SMILES [?]:

c1cc(ccc1N2CCN(CC2)Cc3ccc4c(c3)OCO4)Cl

InChi [?]:

InChI=1/C18H19ClN2O2/c19-15-2-4-16(5-3-15)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)23-13-22-17/h1-6,11H,7-10,12-13H2

InChi Info:

AuxInfo=1/0/N:15,2,4,1,5,16,9,11,8,12,19,13,21,14,3,6,17,18,23,10,7,22,20/E:(2,3)(4,5)(7,8)(9,10)/rA:23nCCCCCCNCCNCCCCCCCCCOCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉ClN₂O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63087
Area:	525.457
Solvation:	-3.50556
Coulombic:	-29.1118

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	330.808
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.96
LogP (Chemaxon):	4.09

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