Molecule

ID:2334

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀O
Molecular Mass
74.1216
Exact Mass
74.07316494
Charge
0
InChI
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1
InChIKey
BTANRVKWQNVYAZ-SCSAIBSYSA-N
Canonic Smiles
CC[C@H](O)C
Isomeric Smiles
CC[C@@H](C)O
Calculated Properties
JChem
Acid pKa
17.686255
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.7773283
LogD (pH = 7.4)
0.7773283
Log P
0.7773283
Molar Refractivity
21.9527
Polarizability
8.715081
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.66
LOG S
0.42
Solubility (Water)
1.95e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation