Molecule

ID:4048

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₂N₂O₂
Molecular Mass
428.56588
Exact Mass
428.24637827
Charge
0
InChI
InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
InChIKey
FMWVCTJKLAVRPB-MUUNZHRXSA-N
Canonic Smiles
Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCCN1CCCCC1)c1ccccc1
Isomeric Smiles
Oc1ccc2[C@H](N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
Calculated Properties
JChem
Acid pKa
9.628528
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.920942
LogD (pH = 7.4)
4.5761967
Log P
5.7010527
Molar Refractivity
131.2968
Polarizability
50.37492
Polar Surface Area
35.94
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.04
LOG S
-4.54
Solubility (Water)
1.22e-02 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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