Molecule

ID:57554

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀N₂O
Molecular Mass
172.2679
Exact Mass
172.15756327
Charge
0
InChI
InChI=1S/C9H20N2O/c1-10(2)5-6-11-4-3-9(7-11)8-12/h9,12H,3-8H2,1-2H3
InChIKey
BWFCUVKILVMKLR-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(C1)CCN(C)C
Isomeric Smiles
C1CN(CC1CO)CCN(C)C
Calculated Properties
JChem
Acid pKa
15.429271
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.210393
LogD (pH = 7.4)
-2.739353
Log P
-0.4155376
Molar Refractivity
51.8497
Polarizability
20.25109
Polar Surface Area
26.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation