Molecule

ID:87640

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂BClN₂O₃
Molecular Mass
312.60008
Exact Mass
312.14120065
Charge
0
InChI
InChI=1S/C14H21BN2O3.ClH/c18-14(12-4-6-13(7-5-12)15(19)20)16-8-11-17-9-2-1-3-10-17;/h4-7,19-20H,1-3,8-11H2,(H,16,18);1H
InChIKey
WEPTXOJQSHKUJD-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NCCN1CCCCC1)O.Cl
Isomeric Smiles
Cl.B(c1ccc(cc1)C(=O)NCCN1CCCCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.738837
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.4127347
LogD (pH = 7.4)
0.36589164
Log P
0.74215585
Molar Refractivity
74.7397
Polarizability
30.054749
Polar Surface Area
72.8
Rotatable Bonds
5
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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