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Chemical ID: 6710493
Chemical ID:
6710493
Name [?]:
1-(4-chloro-3-methyl-phenoxy)-3-(2,3,4,5-tetrahydropyrrol-1-yl)propan-2-ol
SMILES [?]:
Cc1cc(ccc1Cl)OCC(C[NH+]2CCCC2)O
InChi [?]:
InChI=1/C14H20ClNO2/c1-11-8-13(4-5-14(11)15)18-10-12(17)9-16-6-2-3-7-16/h4-5,8,12,17H,2-3,6-7,9-10H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,16,5,6,14,17,3,12,10,2,11,4,7,8,13,18,9/E:(2,3)(6,7)/rA:18cCCCCCCCClOCCCN+CCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;s13;s14;s15;s13s16;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21ClNO2+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.0613 |
Area: | 474.301 |
Solvation: | -33.9188 |
Coulombic: | 6.09347 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.775 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.47 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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