Molecule

ID:3990

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₄
Molecular Mass
216.23434
Exact Mass
216.111007
Charge
0
InChI
InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5+,6-,7+,8-/m0/s1
InChIKey
MKJAYSJDHSEFRI-YMVPXFTJSA-N
Canonic Smiles
OC[C@H]1[C@H](O)[C@@H]([C@@H]2[C@H]1OC(=N2)N(C)C)O
Isomeric Smiles
CN(C)C1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1
Calculated Properties
JChem
Acid pKa
13.122266
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.0308552
LogD (pH = 7.4)
-1.8307235
Log P
-1.731476
Molar Refractivity
51.6807
Polarizability
20.40532
Polar Surface Area
85.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.56
LOG S
-0.64
Solubility (Water)
4.99e+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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