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Chemical ID: 4046478
Chemical ID:
4046478
Name [?]:
ethyl 1-(3-pyridylsulfonyl)piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)S(=O)(=O)c2cccnc2
InChi [?]:
InChI=1/C13H18N2O4S/c1-2-19-13(16)11-5-4-8-15(10-11)20(17,18)12-6-3-7-14-9-12/h3,6-7,9,11H,2,4-5,8,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,8,7,16,18,9,20,11,6,15,4,19,10,5,13,14,3,12/E:(17,18)/CRV:20.6/rA:20cCCOCOCCCCNCSOOCCCCNC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;d12;d12;s12;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.67358 |
Area: | 477.288 |
Solvation: | -3.25862 |
Coulombic: | -29.7399 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.52 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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