Molecule

ID:69730

General Information
Structure
Molecular Formula
C₂₁H₂₇ClN₂O₄
Molecular Mass
406.90308
Exact Mass
406.16593503
Charge
0
InChI
InChI=1S/C21H26N2O4.ClH/c22-19(20(24)26-15-17-9-3-1-4-10-17)13-7-8-14-23-21(25)27-16-18-11-5-2-6-12-18;/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);1H/t19-;/m0./s1
InChIKey
XHBTZNKKLKICJY-FYZYNONXSA-N
Canonic Smiles
O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)OCc1ccccc1)N.Cl
Isomeric Smiles
C(=O)([C@@H](N)CCCCNC(=O)OCc1ccccc1)OCc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
15.509419
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4499179
LogD (pH = 7.4)
3.0228999
Log P
3.322366
Molar Refractivity
102.8712
Polarizability
40.679466
Polar Surface Area
90.65
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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