Molecule

ID:6382

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O
Molecular Mass
205.21654
Exact Mass
205.09636
Charge
0
InChI
InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)
InChIKey
MEOMXKNIFWDDGZ-UHFFFAOYSA-N
Canonic Smiles
O1CCN(CC1)c1ncnc2c1nc[nH]2
Isomeric Smiles
C1COCCN1c1ncnc2c1nc[nH]2
Calculated Properties
JChem
Acid pKa
9.83793
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.08164586
LogD (pH = 7.4)
0.18282136
Log P
0.18745664
Molar Refractivity
55.402
Polarizability
20.696804
Polar Surface Area
66.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.23
LOG S
-1.76
Solubility (Water)
3.57e+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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