Molecule

ID:5472

General Information
Structure
Molecular Formula
C₂₅H₃₂N₄O₃
Molecular Mass
436.54658
Exact Mass
436.2474409
Charge
0
InChI
InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKey
VFNWTXUFNNOQHD-QFIPXVFZSA-N
Canonic Smiles
COc1ccc(cc1)NCCNC(=O)[C@@H](Nc1nc2c(o1)cccc2)CC1CCCCC1
Isomeric Smiles
O=C([C@@H](Nc1oc2ccccc2n1)CC1CCCCC1)NCCNc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.801423
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.8988276
LogD (pH = 7.4)
4.1602764
Log P
4.1812925
Molar Refractivity
126.108
Polarizability
48.948376
Polar Surface Area
88.42
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.12
LOG S
-4.12
Solubility (Water)
3.34e-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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