Molecule

ID:6358

General Information
Structure
Molecular Formula
C₂₅H₃₆N₄O₄
Molecular Mass
456.57774
Exact Mass
456.27365565
Charge
0
InChI
InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1
InChIKey
MQWUTQCRGGBPBT-WIOPSUGQSA-N
Canonic Smiles
N#C[C@@](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1)(COCc1ccccc1)C
Isomeric Smiles
C(=O)(N1CCOCC1)N[C@@H](CC1CCCCC1)C(=O)N[C@](COCc1ccccc1)(C)C#N
Calculated Properties
JChem
Acid pKa
8.201005
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.533652
LogD (pH = 7.4)
2.478424
Log P
2.5344172
Molar Refractivity
125.0576
Polarizability
48.659546
Polar Surface Area
103.69
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.68
LOG S
-4.18
Solubility (Water)
3.00e-02 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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