Molecule

ID:4736

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉N₃O₂
Molecular Mass
379.49526
Exact Mass
379.22597718
Charge
0
InChI
InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
InChIKey
HZKKJPDVZGOOPU-PZJWPPBQSA-N
Canonic Smiles
CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)N
Isomeric Smiles
CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
15.5908985
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.49894077
LogD (pH = 7.4)
2.1582077
Log P
2.6086023
Molar Refractivity
110.6609
Polarizability
43.3993
Polar Surface Area
75.43
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-4.48
Solubility (Water)
1.27e-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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