Molecule

ID:4505

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄N₂O₂
Molecular Mass
348.43816
Exact Mass
348.18377802
Charge
0
InChI
InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
InChIKey
RQWYWHUKHYFIPB-VQHVLOKHSA-N
Canonic Smiles
NCc1ccc2c(c1)C1(CCN(CC1)C(=O)/C=C/c1ccccc1)CO2
Isomeric Smiles
c1c(ccc2c1C1(CO2)CCN(CC1)C(=O)/C=C/c1ccccc1)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.43196556
LogD (pH = 7.4)
0.52617645
Log P
2.5536351
Molar Refractivity
104.3862
Polarizability
40.132595
Polar Surface Area
55.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.91
LOG S
-4.4
Solubility (Water)
1.38e-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