Molecule

ID:4517

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₂O₂
Molecular Mass
226.31528
Exact Mass
226.16812795
Charge
0
InChI
InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
InChIKey
FCDJKFJACUMSOZ-AXFHLTTASA-N
Canonic Smiles
O=C[C@@H]([C@H]1CCC[C@@H]1O)CCCCC(=N)N
Isomeric Smiles
C(CCCC(=N)N)[C@H]([C@H]1CCC[C@@H]1O)C=O
Calculated Properties
JChem
Acid pKa
14.752311
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.9847411
LogD (pH = 7.4)
-1.9843732
Log P
0.430713
Molar Refractivity
73.5473
Polarizability
24.665585
Polar Surface Area
87.17
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.8
LOG S
-2.71
Solubility (Water)
4.37e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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