Molecule
ID:120963
General Information
Molecular Formula
C₇H₁₁N₅O
Molecular Mass
181.19514
Exact Mass
181.09636
Charge
0
InChI
InChI=1S/C7H11N5O/c1-12-3-4(2-5(12)13)6-9-7(8)11-10-6/h4H,2-3H2,1H3,(H3,8,9,10,11)
InChIKey
DOXBGYKSORFFFI-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(CN1C)c1[nH]nc(n1)N
Isomeric Smiles
n1c(C2CN(C(=O)C2)C)[nH]nc1N
Calculated Properties
JChem
Acid pKa
12.635014
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1902276
LogD (pH = 7.4)
-1.1901046
Log P
-1.1901006
Molar Refractivity
48.6034
Polarizability
17.16714
Polar Surface Area
87.9
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...