Molecule

ID:4562

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃ClN₂O₄
Molecular Mass
438.90342
Exact Mass
438.13463491
Charge
0
InChI
InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKey
PAWOPJKHTZCKMT-QFIPXVFZSA-N
Canonic Smiles
CCO[C@H](C(=O)O)Cc1ccc2c(c1)ccn2Cc1nc(oc1C)c1ccccc1Cl
Isomeric Smiles
CCO[C@H](C(=O)O)Cc1ccc2c(c1)ccn2Cc1c(C)oc(n1)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
4.024689
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5971444
LogD (pH = 7.4)
1.9382583
Log P
5.083082
Molar Refractivity
128.7977
Polarizability
47.1924
Polar Surface Area
77.49
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.38
LOG S
-4.47
Solubility (Water)
1.48e-02 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