Molecule

ID:1574

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO₂
Molecular Mass
101.10388
Exact Mass
101.04767847
Charge
0
InChI
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1
InChIKey
RQVLGLPAZTUBKX-GSVOUGTGSA-N
Canonic Smiles
[O-]C(=O)[C@H]([NH3+])C=C
Isomeric Smiles
[NH3+][C@H](C=C)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.4223719
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.465078
LogD (pH = 7.4)
-2.4759734
Log P
-2.465185
Molar Refractivity
47.0413
Polarizability
9.765654
Polar Surface Area
67.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.72
LOG S
-1.3
Solubility (Water)
7.71e+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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