Molecule

ID:128495

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₇N₃O₃
Molecular Mass
439.59028
Exact Mass
439.28349206
Charge
0
InChI
InChI=1S/C26H37N3O3/c1-25(2)18-8-9-26(3,16-18)24(25)27-23(30)20-17-29(11-10-28-12-14-32-15-13-28)22-19(20)6-5-7-21(22)31-4/h5-7,17-18,24H,8-16H2,1-4H3,(H,27,30)/t18-,24-,26+/m1/s1
InChIKey
VQGDMQICNRCQEH-UFKXBGGNSA-N
Canonic Smiles
COc1cccc2c1n(CCN1CCOCC1)cc2C(=O)N[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2
Isomeric Smiles
COc1c2n(CCN3CCOCC3)cc(C(=O)N[C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c2ccc1
Calculated Properties
JChem
Acid pKa
15.51475
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3010378
LogD (pH = 7.4)
3.5664182
Log P
3.6764154
Molar Refractivity
126.4721
Polarizability
50.314587
Polar Surface Area
55.73
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
No Data Available
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Molecule Details
References
Bioactivity
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