Molecule

ID:1432

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂O₄
Molecular Mass
328.3624
Exact Mass
328.14230713
Charge
0
InChI
InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15-/t11-,12+,13+,14-/m1/s1
InChIKey
QDTWKLJWNHRCPJ-WGCYKYFSSA-N
Canonic Smiles
OC(=O)[C@H](C[C@@H]1C/C(=N/[C@@H]2C[C@H]2c2ccccc2)/C(=CC1=O)O)N
Isomeric Smiles
N[C@@H](C[C@@H]1C/C(=N/[C@@H]2C[C@H]2c2ccccc2)/C(=CC1=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.878421
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.8473754
LogD (pH = 7.4)
-1.0519725
Log P
-0.8280641
Molar Refractivity
89.2494
Polarizability
34.128586
Polar Surface Area
112.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.03
LOG S
-3.3
Solubility (Water)
1.66e-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