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Chemical ID: 5428019
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
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Experimental Annotations
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Descriptor Annotations
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