Molecule

ID:4755

General Information
Structure
Molecular Formula
C₁₈H₂₀N₂O₄
Molecular Mass
328.3624
Exact Mass
328.14230713
Charge
0
InChI
InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKey
BYSBXIPCDJNEBG-INIZCTEOSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)OCc1ccccc1)CC[C@@H](C(=O)O)N
Isomeric Smiles
c1ccccc1COc1ccc(cc1)NC(=O)CC[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.8571328
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.19322841
LogD (pH = 7.4)
-0.1980819
Log P
-0.19330917
Molar Refractivity
90.6408
Polarizability
34.88296
Polar Surface Area
101.65
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.31
LOG S
-4.54
Solubility (Water)
9.40e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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