Molecule

ID:5340

General Information
Structure
Molecular Formula
C₂₄H₂₉NO₃
Molecular Mass
379.49196
Exact Mass
379.21474379
Charge
0
InChI
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
InChIKey
ADEBPBSSDYVVLD-HXUWFJFHSA-N
Canonic Smiles
COc1cc2c(cc1OC)C[C@H](C2=O)CC1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(c(cc2c(c1)C(=O)[C@@H](C2)CC1CCN(CC1)Cc1ccccc1)OC)OC
Calculated Properties
JChem
Acid pKa
17.021936
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2351922
LogD (pH = 7.4)
2.9603515
Log P
4.207933
Molar Refractivity
112.1147
Polarizability
43.49957
Polar Surface Area
38.77
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.14
LOG S
-4.93
Solubility (Water)
4.50e-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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