Molecule

ID:131393

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)
InChIKey
NMXSWQMJOZUQKY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ncn(c1)Cc1ccccc1)N
Isomeric Smiles
c1ccc(cc1)Cn1cc(nc1)CC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.9421574
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7917064
LogD (pH = 7.4)
-1.3391442
Log P
-1.3462337
Molar Refractivity
67.0026
Polarizability
26.061405
Polar Surface Area
81.14
Rotatable Bonds
5
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