Molecule

ID:115815

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₄O₂
Molecular Mass
224.25964
Exact Mass
224.12732577
Charge
0
InChI
InChI=1S/C10H16N4O2/c1-7-13-9(16-14-7)6-12-10(15)8-2-4-11-5-3-8/h8,11H,2-6H2,1H3,(H,12,15)
InChIKey
BHWVRWORVFZHFZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCNCC1)NCc1onc(n1)C
Isomeric Smiles
n1c(onc1C)CNC(=O)C1CCNCC1
Calculated Properties
JChem
Acid pKa
12.449084
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.8499894
LogD (pH = 7.4)
-3.1721568
Log P
-0.5022772
Molar Refractivity
58.9743
Polarizability
22.165531
Polar Surface Area
80.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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