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Chemical ID: 5104071
Chemical ID:
5104071
Name [?]:
1-(4-methylsulfanylphenyl)-2-piperazin-1-yl-ethanol
SMILES [?]:
CSc1ccc(cc1)C(CN2CCNCC2)O
InChi [?]:
InChI=1/C13H20N2OS/c1-17-12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15/h2-5,13-14,16H,6-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,13,15,12,16,10,6,3,9,14,11,17,2/E:(2,3)(4,5)(6,7)(8,9)/rA:17cCSCCCCCCCCNCCNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s11s15;s9;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.08394 |
Area: | 449.114 |
Solvation: | -3.14391 |
Coulombic: | -31.6717 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.377 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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