Molecule

ID:5259

General Information
Structure
Molecular Formula
C₂₄H₃₁N₅O₂
Molecular Mass
421.53524
Exact Mass
421.24777526
Charge
0
InChI
InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
InChIKey
AITZHKQVQNLKHI-UHFFFAOYSA-N
Canonic Smiles
NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1
Isomeric Smiles
NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1
Calculated Properties
JChem
Acid pKa
11.879695
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.95372695
LogD (pH = 7.4)
0.5289985
Log P
3.0847669
Molar Refractivity
123.665
Polarizability
47.92455
Polar Surface Area
104.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.98
LOG S
-3.72
Solubility (Water)
7.95e-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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