Molecule

ID:35385

General Information
Structure
Molecular Formula
C₉H₂₀N₂O
Molecular Mass
172.2679
Exact Mass
172.15756327
Charge
0
InChI
InChI=1S/C9H20N2O/c10-4-1-5-11-6-2-9(8-12)3-7-11/h9,12H,1-8,10H2
InChIKey
PPNKMBNATNQODW-UHFFFAOYSA-N
Canonic Smiles
NCCCN1CCC(CC1)CO
Isomeric Smiles
N1(CCC(CC1)CO)CCCN
Calculated Properties
JChem
Acid pKa
15.467193
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-6.663838
LogD (pH = 7.4)
-4.5010767
Log P
-0.76819426
Molar Refractivity
51.3456
Polarizability
20.25109
Polar Surface Area
49.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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