Molecule

ID:3775

General Information
Structure
Molecular Formula
C₄H₈BeF₃NO₄
Molecular Mass
200.1180116
Exact Mass
200.0527246
Charge
0
InChI
InChI=1S/C4H8NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2-3,6H,1,5H2,(H,8,9);;3*1H/q-1;+4;;;/p-3/t2-,3+;;;;/m0..../s1
InChIKey
HSAVTCVIBRBWGG-VKZMHLLXSA-K
Canonic Smiles
O[C@H](O[Be](F)(F)F)C[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](C[C@H](O)O[Be](F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2884486
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.8239527
LogD (pH = 7.4)
-2.8316019
Log P
-2.8239288
Molar Refractivity
30.8122
Polarizability
13.608015
Polar Surface Area
92.78
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.46
LOG S
-2.87
Solubility (Water)
2.72e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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