Molecule

ID:62996

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c15-10(16)8-9-2-6-14(7-3-9)11-12-4-1-5-13-11/h1,4-5,9H,2-3,6-8H2,(H,15,16)
InChIKey
CZASNVOXNATEEF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(CC1)c1ncccn1
Isomeric Smiles
c1(N2CCC(CC(=O)O)CC2)ncccn1
Calculated Properties
JChem
Acid pKa
4.1047435
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5128919
LogD (pH = 7.4)
-2.114942
Log P
0.6203733
Molar Refractivity
60.0539
Polarizability
22.391048
Polar Surface Area
66.32
Rotatable Bonds
3
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