Chemical ID: 5428019

COc1ccccc1N2CCN(CC2)Cc3cc4c(cc3O)OCO4
Chemical ID:
5428019
Name [?]:
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzo[1,3]dioxol-5-ol
SMILES [?]:
COc1ccccc1N2CCN(CC2)Cc3cc4c(cc3O)OCO4
InChi [?]:
InChI=1/C19H22N2O4/c1-23-17-5-3-2-4-15(17)21-8-6-20(7-9-21)12-14-10-18-19(11-16(14)22)25-13-24-18/h2-5,10-11,22H,6-9,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,11,13,10,14,17,20,15,24,16,8,21,3,18,19,12,9,22,2,25,23/E:(6,7)(8,9)/rA:25nCOCCCCCCNCCNCCCCCCCCCOOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;d17;s18;d19;d16s20;s21;s19;s23;s18s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N2O4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.57445
Area:539.361
Solvation:-5.90958
Coulombic:-50.4563
Bond Count [?]
All:28
Single:22
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:342.389
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.85
LogP (Chemaxon):3.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue