Molecule

ID:5283

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄FN₅O
Molecular Mass
381.4465632
Exact Mass
381.19648863
Charge
0
InChI
InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
InChIKey
GYKIQIOWVKCVBP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1ccccc1F
Isomeric Smiles
Fc1ccccc1CN1CCC(CC1)COc1c2c(N)nc(N)nc2ccc1
Calculated Properties
JChem
Acid pKa
16.544292
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0440291
LogD (pH = 7.4)
1.9648968
Log P
3.2373648
Molar Refractivity
110.0221
Polarizability
41.92298
Polar Surface Area
90.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-3.89
Solubility (Water)
4.88e-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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