Molecule

ID:59566

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O₂
Molecular Mass
184.19578
Exact Mass
184.09602564
Charge
0
InChI
InChI=1S/C7H12N4O2/c12-7(13)4-2-1-3-5-11-6-8-9-10-11/h6H,1-5H2,(H,12,13)
InChIKey
VOTHMCFDFNGEQF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCn1cnnn1
Isomeric Smiles
n1nn(cn1)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.941039
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3206655
LogD (pH = 7.4)
-2.9464033
Log P
0.24550629
Molar Refractivity
58.2756
Polarizability
17.010185
Polar Surface Area
80.9
Rotatable Bonds
6
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