Molecule

ID:5547

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇N₅O
Molecular Mass
377.48268
Exact Mass
377.22156051
Charge
0
InChI
InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
InChIKey
TZQGXAHOROZEKN-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1
Isomeric Smiles
c1ccc(C(OC2CCN(CCCc3[nH]nnn3)CC2)c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
4.8687506
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.143772
LogD (pH = 7.4)
1.2467494
Log P
1.2351725
Molar Refractivity
113.0136
Polarizability
42.557636
Polar Surface Area
66.93
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.37
LOG S
-3.95
Solubility (Water)
4.22e-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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