Molecule

ID:39113

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKey
LNVFMMJOXRYVKX-OLZOCXBDSA-N
Canonic Smiles
OC(=O)[C@@H]1[C@H](CCN1C(=O)OC(C)(C)C)c1ccccc1
Isomeric Smiles
C1CN([C@@H]([C@H]1c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0363717
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2102337
LogD (pH = 7.4)
-0.45300934
Log P
2.6848285
Molar Refractivity
77.626
Polarizability
30.448605
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
暂无数据
点击上传数据
References
Bioactivity
Navigation