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Chemical ID: 4075826
Chemical ID:
4075826
Name [?]:
4-[[2-(hydroxymethyl)-1-piperidyl]sulfonyl]benzonitrile
SMILES [?]:
c1cc(ccc1C#N)S(=O)(=O)N2CCCCC2CO
InChi [?]:
InChI=1/C13H16N2O3S/c14-9-11-4-6-13(7-5-11)19(17,18)15-8-2-1-3-12(15)10-16/h4-7,12,16H,1-3,8,10H2
InChi Info:
AuxInfo=1/0/N:15,14,16,1,5,2,4,13,7,18,6,17,3,8,12,19,10,11,9/E:(4,5)(6,7)(17,18)/CRV:19.6/rA:19cCCCCCCCNSOONCCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;d9;s9;s12;s13;s14;s15;s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.00248 |
Area: | 438.811 |
Solvation: | -3.96778 |
Coulombic: | -26.1926 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.03 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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