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Chemical ID: 4171992
Chemical ID:
4171992
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-4-[(3-bromo-4-methoxy-phenyl)methyl]piperazine
SMILES [?]:
COc1ccc(cc1Br)CN2CCN(CC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H23BrN2O3/c1-24-18-4-2-15(10-17(18)21)12-22-6-8-23(9-7-22)13-16-3-5-19-20(11-16)26-14-25-19/h2-5,10-11H,6-9,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,19,4,20,12,16,13,15,7,23,10,17,25,6,18,8,3,21,22,9,11,14,2,26,24/E:(6,7)(8,9)/rA:26nCOCCCCCCBrCNCCNCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23BrN2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65062 |
Area: | 582.446 |
Solvation: | -4.91053 |
Coulombic: | -34.3052 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 419.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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