Molecule

ID:916

General Information
Structure
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Molecular Formula
C₁₉H₂₂FN₃O₄
Molecular Mass
375.3940832
Exact Mass
375.15943442
Charge
0
InChI
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
InChIKey
XUBOMFCQGDBHNK-UHFFFAOYSA-N
Canonic Smiles
COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
Isomeric Smiles
Fc1c(N2CC(NCC2)C)c(OC)c2n(C3CC3)cc(c(=O)c2c1)C(=O)O
Calculated Properties
JChem
Acid pKa
5.685334
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.87816894
LogD (pH = 7.4)
-0.580783
Log P
-0.58031964
Molar Refractivity
98.8214
Polarizability
36.64735
Polar Surface Area
82.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.23
LOG S
-2.77
Solubility (Water)
6.31e-01 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
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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