Molecule

ID:35837

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O
Molecular Mass
241.2884
Exact Mass
241.12151212
Charge
0
InChI
InChI=1S/C14H15N3O/c1-14(2,3)10-6-4-9(5-7-10)12-11(8-15)13(16)18-17-12/h4-7H,16H2,1-3H3
InChIKey
FWMZZSJIPJRTNC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)onc1c1ccc(cc1)C(C)(C)C
Isomeric Smiles
c1(c(noc1N)c1ccc(C(C)(C)C)cc1)C#N
Calculated Properties
JChem
Acid pKa
13.978805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0323696
LogD (pH = 7.4)
3.0323842
Log P
3.0323844
Molar Refractivity
70.6054
Polarizability
27.530283
Polar Surface Area
75.84
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