Molecule

ID:5218

General Information
Structure
Molecular Formula
C₁₇H₂₂N₂O
Molecular Mass
270.36938
Exact Mass
270.17321333
Charge
0
InChI
InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1
InChIKey
GZBLEJZADHZBBZ-HOTGVXAUSA-N
Canonic Smiles
OC([C@H](Cc1ccccc1)N)[C@H](Cc1ccccc1)N
Isomeric Smiles
C([C@H](N)C(O)[C@@H](N)Cc1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.998068
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.2679012
LogD (pH = 7.4)
-0.79986304
Log P
2.0930252
Molar Refractivity
81.9067
Polarizability
32.697464
Polar Surface Area
72.27
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.29
LOG S
-3.07
Solubility (Water)
2.32e-01 g/l
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
References
Bioactivity
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