Molecule

ID:131120

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₄O₇P
Molecular Mass
320.195881
Exact Mass
320.05218541
Charge
0
InChI
InChI=1S/C9H13N4O7P/c10-7-4(8(11)15)12-2-13(7)9-5(14)6-3(19-9)1-18-21(16,17)20-6/h2-3,5-6,9,14H,1,10H2,(H2,11,15)(H,16,17)
InChIKey
QQDWJBYNAORJHB-UHFFFAOYSA-N
Canonic Smiles
OC1C2OP(=O)(O)OCC2OC1n1cnc(c1N)C(=O)N
Isomeric Smiles
c1nc(c(n1C1C(C2C(O1)COP(=O)(O2)O)O)N)C(=O)N
Calculated Properties
JChem
Acid pKa
1.8322592
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.116121
LogD (pH = 7.4)
-4.1610184
Log P
-3.7089765
Molar Refractivity
65.3631
Polarizability
25.874771
Polar Surface Area
172.15
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