Molecule

ID:73276

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₁ClN₂O₅
Molecular Mass
474.97704
Exact Mass
474.19214978
Charge
0
InChI
InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1
InChIKey
IBBLRJGOOANPTQ-JKVLGAQCSA-N
Canonic Smiles
CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1.Cl
Isomeric Smiles
c1cccc(c1)CC[C@H](N[C@H](C(=O)N1[C@@H](Cc2c(C1)cccc2)C(=O)O)C)C(=O)OCC.Cl
Calculated Properties
JChem
Acid pKa
3.7003553
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6842206
LogD (pH = 7.4)
0.31489024
Log P
1.9639356
Molar Refractivity
119.9558
Polarizability
47.146
Polar Surface Area
95.94
Rotatable Bonds
10
Lipinski's Rule of Five
true
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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