Molecule

ID:16749

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)
InChIKey
GLIAIPXYMCWRTG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nnn2C1CCCCC1
Isomeric Smiles
c12n(C3CCCCC3)nnc1cc(cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7650683
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1458303
LogD (pH = 7.4)
-0.39628372
Log P
2.8818116
Molar Refractivity
77.5445
Polarizability
26.338362
Polar Surface Area
68.01
Rotatable Bonds
2
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