Molecule

ID:2483

General Information
Structure
Molecular Formula
C₈H₁₁N₅O
Molecular Mass
193.20584
Exact Mass
193.09636
Charge
0
InChI
InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1
InChIKey
MJZYTEBKXLVLMY-RXMQYKEDSA-N
Canonic Smiles
C[C@H](Cn1cnc2c1ncnc2N)O
Isomeric Smiles
C[C@@H](O)Cn1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
15.16671
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7315612
LogD (pH = 7.4)
-0.5831355
Log P
-0.58086365
Molar Refractivity
52.2071
Polarizability
19.433535
Polar Surface Area
89.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.29
LOG S
-1.55
Solubility (Water)
5.45e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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