Molecule

ID:63040

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₃
Molecular Mass
291.34554
Exact Mass
291.15829155
Charge
0
InChI
InChI=1S/C15H21N3O3/c1-10-16-13(3-4-15(20)21)9-14(17-10)12-5-7-18(8-6-12)11(2)19/h9,12H,3-8H2,1-2H3,(H,20,21)
InChIKey
ZKOWALILLGVQIQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc(C)nc(c1)C1CCN(CC1)C(=O)C
Isomeric Smiles
n1c(cc(nc1C)CCC(=O)O)C1CCN(C(=O)C)CC1
Calculated Properties
JChem
Acid pKa
4.0503597
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9794753
LogD (pH = 7.4)
-2.6674552
Log P
0.49119443
Molar Refractivity
77.4205
Polarizability
29.754
Polar Surface Area
83.39
Rotatable Bonds
4
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