Molecule

ID:28154

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₅
Molecular Mass
291.35038
Exact Mass
291.14839557
Charge
0
InChI
InChI=1S/C17H17N5/c18-11(17-21-14-7-3-4-8-15(14)22-17)9-10-16-19-12-5-1-2-6-13(12)20-16/h1-8,11H,9-10,18H2,(H,19,20)(H,21,22)
InChIKey
QTRWITHPFNVZEQ-UHFFFAOYSA-N
Canonic Smiles
NC(c1nc2c([nH]1)cccc2)CCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)C(CCc1nc2c([nH]1)cccc2)N
Calculated Properties
JChem
Acid pKa
11.379816
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.0539558
LogD (pH = 7.4)
1.2255603
Log P
2.2799668
Molar Refractivity
84.8187
Polarizability
35.62673
Polar Surface Area
83.38
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