Molecule
ID:124031
General Information
Molecular Formula
C₉H₁₄N₄O₂
Molecular Mass
210.23306
Exact Mass
210.11167571
Charge
0
InChI
InChI=1S/C9H14N4O2/c14-9(15)8-3-1-7(2-4-8)5-13-6-10-11-12-13/h6-8H,1-5H2,(H,14,15)/t7-,8?
InChIKey
RSCOVXVUKVIRAH-PRLRHMMRSA-N
Canonic Smiles
OC(=O)C1CC[C@H](CC1)Cn1cnnn1
Isomeric Smiles
n1nn(cn1)C[C@@H]1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.9578693
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.860237
LogD (pH = 7.4)
-2.4929981
Log P
0.68973947
Molar Refractivity
65.5195
Polarizability
19.942774
Polar Surface Area
80.9
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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