Molecule

ID:21549

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₃
Molecular Mass
200.23494
Exact Mass
200.11609238
Charge
0
InChI
InChI=1S/C9H16N2O3/c1-6(2)14-8(12)5-7-9(13)11-4-3-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,13)
InChIKey
DBZNRWHYSVZXHR-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)CC1NCCNC1=O)C
Isomeric Smiles
C1(=O)C(CC(=O)OC(C)C)NCCN1
Calculated Properties
JChem
Acid pKa
14.156979
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3234198
LogD (pH = 7.4)
-0.64490604
Log P
-0.6234573
Molar Refractivity
49.9937
Polarizability
20.132935
Polar Surface Area
67.43
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