Molecule

ID:4007

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₀N₄O₃
Molecular Mass
458.5521
Exact Mass
458.23179084
Charge
0
InChI
InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
InChIKey
XFKVLKLCLYJKNF-MZNJEOGPSA-N
Canonic Smiles
NCc1cccc(c1)c1ccc(cc1)C(=O)N[C@@H]([C@H](C(=O)OC)Cc1cccc(c1)C(=N)N)C
Isomeric Smiles
COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c1ccc(cc1)c1cccc(CN)c1
Calculated Properties
JChem
Acid pKa
15.00038
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.25869
LogD (pH = 7.4)
-1.274104
Log P
3.1398485
Molar Refractivity
144.5576
Polarizability
52.58679
Polar Surface Area
131.29
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.92
LOG S
-5.46
Solubility (Water)
1.58e-03 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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