Molecule

ID:3830

General Information
Structure
MolImage
Molecular Formula
C₄H₅NO₂
Molecular Mass
99.088
Exact Mass
99.03202841
Charge
0
InChI
InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1
InChIKey
DSUAJFIEKRKPEE-VKHMYHEASA-N
Canonic Smiles
N[C@H](C(=O)O)C#C
Isomeric Smiles
N[C@@H](C#C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6608694
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.968969
LogD (pH = 7.4)
-3.0170567
Log P
-2.968635
Molar Refractivity
23.3289
Polarizability
9.10405
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.22
LOG S
-1.82
Solubility (Water)
1.50e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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