Molecule

ID:350

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇FN₄O₃
Molecular Mass
320.3188832
Exact Mass
320.12846864
Charge
0
InChI
InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
InChIKey
IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F
Isomeric Smiles
Fc1c(N2CCNCC2)nc2n(CC)cc(c(=O)c2c1)C(=O)O
Calculated Properties
JChem
Acid pKa
5.50139
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.20762
LogD (pH = 7.4)
-0.99097043
Log P
-0.98305196
Molar Refractivity
83.9469
Polarizability
30.31111
Polar Surface Area
85.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.97
LOG S
-2.47
Solubility (Water)
1.09e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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