Molecule

ID:57201

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀N₂O
Molecular Mass
172.2679
Exact Mass
172.15756327
Charge
0
InChI
InChI=1S/C9H20N2O/c1-10-7-9-3-2-4-11(8-9)5-6-12/h9-10,12H,2-8H2,1H3
InChIKey
XPFVLMOQKPPFHP-UHFFFAOYSA-N
Canonic Smiles
CNCC1CCCN(C1)CCO
Isomeric Smiles
C1CN(CC(C1)CNC)CCO
Calculated Properties
JChem
Acid pKa
15.593253
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-6.0003834
LogD (pH = 7.4)
-3.9426587
Log P
-0.35401687
Molar Refractivity
51.156
Polarizability
20.25109
Polar Surface Area
35.5
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
No Data Available
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Molecule Details
References
Bioactivity
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