Molecule

ID:58113

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀N₂O
Molecular Mass
172.2679
Exact Mass
172.15756327
Charge
0
InChI
InChI=1S/C9H20N2O/c1-10-8-9-2-4-11(5-3-9)6-7-12/h9-10,12H,2-8H2,1H3
InChIKey
RXCPBQXAPWOOKT-UHFFFAOYSA-N
Canonic Smiles
CNCC1CCN(CC1)CCO
Isomeric Smiles
C1CN(CCC1CNC)CCO
Calculated Properties
JChem
Acid pKa
15.59326
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-6.904697
LogD (pH = 7.4)
-5.1065483
Log P
-0.39557362
Molar Refractivity
51.2548
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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