Molecule

ID:59564

General Information
Structure
Molecular Formula
C₁₀H₁₆N₄O₂
Molecular Mass
224.25964
Exact Mass
224.12732577
Charge
0
InChI
InChI=1S/C10H16N4O2/c15-9(16)6-10(4-2-1-3-5-10)7-14-8-11-12-13-14/h8H,1-7H2,(H,15,16)
InChIKey
ANSFBWSCPNYMFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(CCCCC1)Cn1cnnn1
Isomeric Smiles
n1nn(cn1)CC1(CC(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.096701
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.44757313
LogD (pH = 7.4)
-2.1316898
Log P
0.96932274
Molar Refractivity
69.9441
Polarizability
21.839247
Polar Surface Area
80.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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