Molecule

ID:112119

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇N₃O₅
Molecular Mass
425.47758
Exact Mass
425.19507098
Charge
0
InChI
InChI=1S/C23H27N3O5/c1-28-16-8-15-14(7-17(16)30-11-31-24)23-3-4-25-10-12-2-5-29-18-9-20(27)26(15)22(23)21(18)13(12)6-19(23)25/h2,7-8,13,18-19,21-22H,3-6,9-11,24H2,1H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKey
PBOLEFNSHGYUEH-IBTVXLQLSA-N
Canonic Smiles
NOCOc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
Isomeric Smiles
O=C1N2c3cc(OC)c(OCON)cc3[C@@]34[C@@H]2[C@@H]2[C@@H](OCC=C5[C@@H]2C[C@@H]3N(CC4)C5)C1
Calculated Properties
JChem
Acid pKa
17.238462
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-2.9324772
LogD (pH = 7.4)
-1.2566376
Log P
0.18721914
Molar Refractivity
112.6056
Polarizability
44.041187
Polar Surface Area
86.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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