Molecule

ID:4022

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄O₄
Molecular Mass
252.22668
Exact Mass
252.08585488
Charge
0
InChI
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8+,10+/m0/s1
InChIKey
MRWXACSTFXYYMV-QHOPCYEYSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2
Calculated Properties
JChem
Acid pKa
12.454004
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.8690865
LogD (pH = 7.4)
-1.8566604
Log P
-1.8564955
Molar Refractivity
58.1817
Polarizability
23.381533
Polar Surface Area
113.52
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.03
LOG S
-1.46
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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