Molecule

ID:2775

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄FN₃O
Molecular Mass
377.4545632
Exact Mass
377.19034062
Charge
0
InChI
InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
InChIKey
LOFDUAJQRUYHBR-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C1=CCN(CC1)CCCc1nc2c(C)cccc2c(=O)[nH]1
Isomeric Smiles
c1c(c2c(cc1)c(=O)[nH]c(n2)CCCN1CC=C(CC1)c1ccc(cc1)F)C
Calculated Properties
JChem
Acid pKa
9.950084
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.90430236
LogD (pH = 7.4)
2.5777683
Log P
3.7459207
Molar Refractivity
113.0125
Polarizability
41.34853
Polar Surface Area
44.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.89
LOG S
-4.48
Solubility (Water)
1.26e-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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