Molecule

ID:62137

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁ClN₂O₃
Molecular Mass
312.79184
Exact Mass
312.12407022
Charge
0
InChI
InChI=1S/C15H20N2O3.ClH/c1-10(18)17-8-13(14(9-17)15(19)20)12-5-3-11(4-6-12)7-16-2;/h3-6,13-14,16H,7-9H2,1-2H3,(H,19,20);1H/t13-,14+;/m0./s1
InChIKey
DITGUWJPBDNRPB-LMRHVHIWSA-N
Canonic Smiles
CNCc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C.Cl
Isomeric Smiles
[C@@H]1([C@@H](CN(C1)C(=O)C)c1ccc(cc1)CNC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.0053334
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2239325
LogD (pH = 7.4)
-2.2148454
Log P
-2.2137847
Molar Refractivity
75.7008
Polarizability
29.422377
Polar Surface Area
69.64
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
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Molecule Details
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References
Bioactivity
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