Molecule

ID:84017

General Information
Structure
Molecular Formula
C₁₅H₂₁ClN₂O₅
Molecular Mass
344.79064
Exact Mass
344.11389946
Charge
0
InChI
InChI=1S/C15H20N2O5.ClH/c1-21-13(18)9-11(16)14(19)17-12(15(20)22-2)8-10-6-4-3-5-7-10;/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,19);1H/t11-,12-;/m1./s1
InChIKey
BJTWTXYXUWUNSU-MNMPKAIFSA-N
Canonic Smiles
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OC)N.Cl
Isomeric Smiles
N(C(=O)[C@@H](CC(=O)OC)N)[C@@H](C(=O)OC)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
12.14575
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7856622
LogD (pH = 7.4)
-0.16908254
Log P
0.19107226
Molar Refractivity
77.9873
Polarizability
31.219929
Polar Surface Area
107.72
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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