Molecule

ID:60839

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₅O
Molecular Mass
181.19514
Exact Mass
181.09636
Charge
0
InChI
InChI=1S/C7H11N5O/c1-4-3-5(2)10-7(9-4)11-6(8)12-13/h3,13H,1-2H3,(H3,8,9,10,11,12)
InChIKey
DRNSXSPHLSBSGL-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/Nc1nc(C)cc(n1)C)\N
Isomeric Smiles
c1(N/C(=N/O)/N)nc(cc(n1)C)C
Calculated Properties
JChem
Acid pKa
11.988192
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.040372293
LogD (pH = 7.4)
-0.03796906
Log P
-0.037926897
Molar Refractivity
49.3348
Polarizability
17.660664
Polar Surface Area
96.42
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