Molecule

ID:4564

General Information
Structure
Molecular Formula
C₂₅H₃₀N₂O₃
Molecular Mass
406.5173
Exact Mass
406.22564283
Charge
0
InChI
InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
InChIKey
IWJSQELMWLOYSO-LWSSLDFYSA-N
Canonic Smiles
C=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)CC=C)Cc1ccccc1)O
Isomeric Smiles
O=C1N([C@@H]([C@H](O)[C@@H](O)[C@H](N1CC=C)Cc1ccccc1)Cc1ccccc1)CC=C
Calculated Properties
JChem
Acid pKa
13.229737
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7069776
LogD (pH = 7.4)
3.7069774
Log P
3.706978
Molar Refractivity
119.0864
Polarizability
46.24059
Polar Surface Area
64.01
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.97
LOG S
-3.21
Solubility (Water)
2.50e-01 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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