Molecule

ID:92971

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₂
Molecular Mass
197.2343
Exact Mass
197.11642674
Charge
0
InChI
InChI=1S/C9H15N3O2/c1-3-4-5-6-7(13)11-9(10)12-8(6)14-2/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKey
RVFKKNKVXKHESH-UHFFFAOYSA-N
Canonic Smiles
CCCCc1c(O)nc(nc1OC)N
Isomeric Smiles
n1c(nc(c(c1OC)CCCC)O)N
Calculated Properties
JChem
Acid pKa
13.366988
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4739966
LogD (pH = 7.4)
2.4743958
Log P
2.4744015
Molar Refractivity
55.284
Polarizability
20.130726
Polar Surface Area
81.26
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