Molecule

ID:37118

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₄O
Molecular Mass
182.22296
Exact Mass
182.11676109
Charge
0
InChI
InChI=1S/C8H14N4O/c1-8(2,3)5-10-6(9)12-7(11-5)13-4/h1-4H3,(H2,9,10,11,12)
InChIKey
ZDTIVGJTJOIJIH-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)nc(n1)C(C)(C)C
Isomeric Smiles
c1(nc(nc(n1)OC)N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
15.386656
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3575437
LogD (pH = 7.4)
2.3615835
Log P
2.3616352
Molar Refractivity
51.904
Polarizability
18.633724
Polar Surface Area
73.92
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