Molecule

ID:4509

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₃N₅O₂
Molecular Mass
399.52972
Exact Mass
399.26342532
Charge
0
InChI
InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
InChIKey
BYTJPDBCLWUEBU-IBGZPJMESA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)CNC1CCCCCC1)NCc1ccc(cc1)C(=N)N
Isomeric Smiles
O=C(NCc1ccc(C(=N)N)cc1)[C@@H]1CCCN1C(=O)CNC1CCCCCC1
Calculated Properties
JChem
Acid pKa
15.222108
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.158574
LogD (pH = 7.4)
-2.732924
Log P
1.3267657
Molar Refractivity
124.3837
Polarizability
44.126907
Polar Surface Area
111.31
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.26
LOG S
-3.7
Solubility (Water)
7.93e-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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