Molecule

ID:115642

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₄O₂
Molecular Mass
272.30244
Exact Mass
272.12732577
Charge
0
InChI
InChI=1S/C14H16N4O2/c15-13-12-10(9-4-2-1-3-5-9)8-11(20)16-14(12)18(17-13)6-7-19/h1-5,10,19H,6-8H2,(H2,15,17)(H,16,20)
InChIKey
KUZAKXSNTXAHMV-UHFFFAOYSA-N
Canonic Smiles
OCCn1nc(c2c1NC(=O)CC2c1ccccc1)N
Isomeric Smiles
c12c(c(nn1CCO)N)C(CC(=O)N2)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.089177
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.5275295
LogD (pH = 7.4)
0.52999026
Log P
0.53002256
Molar Refractivity
88.2924
Polarizability
28.093756
Polar Surface Area
93.17
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