Molecule

ID:106548

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇N₃O₃
Molecular Mass
417.50018
Exact Mass
417.20524174
Charge
0
InChI
InChI=1S/C25H27N3O3/c1-31-23-16-19(15-18-10-5-6-11-20(18)23)27-24(29)22-12-7-13-28(22)25(30)21(26)14-17-8-3-2-4-9-17/h2-6,8-11,15-16,21-22H,7,12-14,26H2,1H3,(H,27,29)/t21-,22-/m0/s1
InChIKey
ZAPBFAVFIURMFC-VXKWHMMOSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccccc2)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.869406
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9353098
LogD (pH = 7.4)
2.6032095
Log P
3.079869
Molar Refractivity
121.2935
Polarizability
47.898544
Polar Surface Area
84.66
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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