Molecule

ID:3387

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₃
Molecular Mass
250.25386
Exact Mass
250.10659033
Charge
0
InChI
InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9-/m1/s1
InChIKey
SJXRKKYXNZWKDB-HRDYMLBCSA-N
Canonic Smiles
OC[C@@H]1O[C@H](C[C@H]1O)n1cnc2c1ncnc2C
Isomeric Smiles
Cc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1
Calculated Properties
JChem
Acid pKa
13.886744
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.8608605
LogD (pH = 7.4)
-0.82496685
Log P
-0.8244872
Molar Refractivity
61.2625
Polarizability
24.451332
Polar Surface Area
93.29
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.61
LOG S
-1.51
Solubility (Water)
7.78e+00 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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