Molecule

ID:44462

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅ClFN₃O₄
Molecular Mass
437.8923032
Exact Mass
437.1517622
Charge
0
InChI
InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1
InChIKey
IDIIJJHBXUESQI-DFIJPDEKSA-N
Canonic Smiles
COc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.Cl
Isomeric Smiles
n1(c2c(c(=O)c(c1)C(=O)O)cc(c(N1C[C@H]3[C@@H](C1)NCCC3)c2OC)F)C1CC1.Cl
Calculated Properties
JChem
Acid pKa
5.6861296
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.79074246
LogD (pH = 7.4)
-0.4932184
Log P
-0.49897495
Molar Refractivity
106.224
Polarizability
39.591274
Polar Surface Area
82.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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