Molecule

ID:2147

General Information
Structure
Molecular Formula
C₁₀H₂₂N₂O₂
Molecular Mass
202.29388
Exact Mass
202.16812795
Charge
0
InChI
InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
InChIKey
AYBDGNNJGBFOBQ-VIFPVBQESA-N
Canonic Smiles
CCCC[C@@H](C(CNC1CC1)(O)O)N
Isomeric Smiles
C1CC1NCC([C@@H](N)CCCC)(O)O
Calculated Properties
JChem
Acid pKa
11.202305
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-4.6397176
LogD (pH = 7.4)
-1.9578398
Log P
0.483918
Molar Refractivity
55.429
Polarizability
22.712412
Polar Surface Area
78.51
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.12
LOG S
-0.64
Solubility (Water)
4.68e+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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