Molecule

ID:56089

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c12-13-11(16)8-6-10(15)14(7-8)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,13,16)
InChIKey
BBWDQMIHVPBFEQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CN(C(=O)C1)c1ccccc1
Isomeric Smiles
NNC(=O)C1CN(C(=O)C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.570674
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.42399493
LogD (pH = 7.4)
-0.4227596
Log P
-0.42274112
Molar Refractivity
59.3244
Polarizability
22.655031
Polar Surface Area
75.43
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