Molecule

ID:35425

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O
Molecular Mass
183.25078
Exact Mass
183.13716218
Charge
0
InChI
InChI=1S/C9H17N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h2,10H,1,3-8H2,(H,11,13)
InChIKey
JCJNDVCPEKLBEG-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)CN1CCNCC1
Isomeric Smiles
N1(CC(=O)NCC=C)CCNCC1
Calculated Properties
JChem
Acid pKa
15.824781
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7475019
LogD (pH = 7.4)
-2.2454126
Log P
-0.7197923
Molar Refractivity
52.7097
Polarizability
20.597075
Polar Surface Area
44.37
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