Molecule

ID:88935

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c13-10-5-3-4-9-8-14-15(12(9)10)11-6-1-2-7-16-11/h3-5,8,11H,1-2,6-7,13H2
InChIKey
VWVNXVCFAWCDRM-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1n(nc2)C1CCCCO1
Isomeric Smiles
O1CCCCC1n1c2c(cccc2cn1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.487951
LogD (pH = 7.4)
1.4915786
Log P
1.4916251
Molar Refractivity
74.023
Polarizability
24.952126
Polar Surface Area
53.07
Rotatable Bonds
1
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