Molecule

ID:1498

General Information
Structure
MolImage
Molecular Formula
C₄H₁₁NO₂
Molecular Mass
105.13564
Exact Mass
105.0789786
Charge
0
InChI
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4+/m0/s1
InChIKey
MUVQIIBPDFTEKM-IUYQGCFVSA-N
Canonic Smiles
OC[C@H]([C@@H](O)C)N
Isomeric Smiles
C[C@H](O)[C@H](N)CO
Calculated Properties
JChem
Acid pKa
14.6380625
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.49338
LogD (pH = 7.4)
-3.4004476
Log P
-1.5293208
Molar Refractivity
26.5924
Polarizability
10.888223
Polar Surface Area
66.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.45
LOG S
0.88
Solubility (Water)
8.05e+02 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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