Molecule

ID:4495

General Information
Structure
Molecular Formula
C₉H₁₇NO₄
Molecular Mass
203.23558
Exact Mass
203.11575803
Charge
0
InChI
InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKey
WJYLMMNPQWEDQG-ZETCQYMHSA-N
Canonic Smiles
CCOC(=O)N[C@H](C(=O)O)CC(C)C
Isomeric Smiles
CCOC(=O)N[C@H](C(=O)O)CC(C)C
Calculated Properties
JChem
Acid pKa
4.0677123
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.025754057
LogD (pH = 7.4)
-1.6486094
Log P
1.4703445
Molar Refractivity
49.9869
Polarizability
19.816086
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.25
LOG S
-1.21
Solubility (Water)
1.26e+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