Molecule

ID:11398

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-6-7(2)13-10-4-3-8(5-9(6)10)11(15)14-12/h3-5,13H,12H2,1-2H3,(H,14,15)
InChIKey
ZLLQSKNEZHGOSH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc2c(c1)c(C)c([nH]2)C
Isomeric Smiles
[nH]1c(c(c2c1ccc(c2)C(=O)NN)C)C
Calculated Properties
JChem
Acid pKa
14.434045
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.3382914
LogD (pH = 7.4)
1.3391442
Log P
1.3391551
Molar Refractivity
60.8979
Polarizability
23.321962
Polar Surface Area
70.91
Rotatable Bonds
1
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