Molecule

ID:5864

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅F₂N₃O
Molecular Mass
397.4609064
Exact Mass
397.19656888
Charge
0
InChI
InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
InChIKey
NKLVBHMAIMEVEH-QFIPXVFZSA-N
Canonic Smiles
Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F
Isomeric Smiles
c1(cc(c(cc1)F)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.10430053
LogD (pH = 7.4)
0.5806348
Log P
3.115862
Molar Refractivity
110.328
Polarizability
41.735832
Polar Surface Area
35.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.14
LOG S
-4.25
Solubility (Water)
2.23e-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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