Molecule

ID:4816

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅FN₄O
Molecular Mass
310.3256032
Exact Mass
310.12298934
Charge
0
InChI
InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
InChIKey
CQCXWWWNUFQYJS-UHFFFAOYSA-N
Canonic Smiles
NCCNc1cc(c2ccc[nH]2)c2c3c1c(F)ccc3[nH]c2=O
Isomeric Smiles
NCCNc1cc(c2ccc[nH]2)c2c(=O)[nH]c3ccc(F)c1c23
Calculated Properties
JChem
Acid pKa
10.435418
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
-1.4513907
LogD (pH = 7.4)
-0.60690784
Log P
1.253436
Molar Refractivity
90.1162
Polarizability
34.780457
Polar Surface Area
82.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.38
LOG S
-3.53
Solubility (Water)
9.20e-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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