Molecule

ID:119831

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₅
Molecular Mass
315.32058
Exact Mass
315.11067265
Charge
0
InChI
InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m1/s1
InChIKey
MCRMUCXATQAAMN-OAHLLOKOSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
Isomeric Smiles
C(=O)(N[C@@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6424954
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.082272
LogD (pH = 7.4)
-0.3944529
Log P
2.9366605
Molar Refractivity
82.7772
Polarizability
32.17228
Polar Surface Area
95.86
Rotatable Bonds
7
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
References
Bioactivity
Navigation