Molecule

ID:1489

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀N₂O₂
Molecular Mass
188.2673
Exact Mass
188.15247789
Charge
0
InChI
InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1
InChIKey
KCEGBPIYGIWCDH-JGVFFNPUSA-N
Canonic Smiles
OC(=O)CCCCC[C@H]([C@@H](N)C)N
Isomeric Smiles
C[C@H](N)[C@H](N)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.72843
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.739863
LogD (pH = 7.4)
-2.1409066
Log P
-1.9209887
Molar Refractivity
51.2996
Polarizability
20.873217
Polar Surface Area
89.34
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.11
LOG S
-1.58
Solubility (Water)
4.94e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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