Molecule
ID:120981
General Information
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c1-5-8(6(2)10-12)7(3)11(4)9-5/h12H,1-4H3/b10-6+
InChIKey
ILRRUIZMBUAUSN-UXBLZVDNSA-N
Canonic Smiles
O/N=C(/c1c(C)nn(c1C)C)\C
Isomeric Smiles
c1(c(nn(c1C)C)C)/C(=N/O)/C
Calculated Properties
JChem
Acid pKa
10.026413
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2979561
LogD (pH = 7.4)
0.29812554
Log P
0.29916468
Molar Refractivity
58.9271
Polarizability
17.527456
Polar Surface Area
50.41
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...