Molecule

ID:3724

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₆O₃
Molecular Mass
266.25656
Exact Mass
266.11273834
Charge
0
InChI
InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5+,7-,10+/m0/s1
InChIKey
CQKMBZHLOYVGHW-CBPNBUAGSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)N)n1cnc2c1ncnc2N
Isomeric Smiles
N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
13.375616
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.977509
LogD (pH = 7.4)
-3.1940835
Log P
-2.1978457
Molar Refractivity
64.8531
Polarizability
25.388714
Polar Surface Area
145.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.42
LOG S
-1.42
Solubility (Water)
1.00e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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