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Chemical ID: 4625536
Chemical ID:
4625536
Name [?]:
1-(1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-ethanol
SMILES [?]:
COc1ccccc1N2CCN(CC2)CC(c3c[nH]c4c3cccc4)O
InChi [?]:
InChI=1/C21H25N3O2/c1-26-21-9-5-4-8-19(21)24-12-10-23(11-13-24)15-20(25)17-14-22-18-7-3-2-6-16(17)18/h2-9,14,20,22,25H,10-13,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,6,5,22,25,7,4,11,13,10,14,18,15,21,17,20,8,16,3,19,12,9,26,2/E:(10,11)(12,13)/rA:26cCOCCCCCCNCCNCCCCCCNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;d17;s18;s19;s17s20;d21;s22;d23;d20s24;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.62321 |
Area: | 565.737 |
Solvation: | -5.52022 |
Coulombic: | -47.0329 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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