Molecule

ID:72776

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₂
Molecular Mass
287.35684
Exact Mass
287.16337693
Charge
0
InChI
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKey
ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Canonic Smiles
CN(CCc1c[nH]c2c1cc(C[C@H]1COC(=O)N1)cc2)C
Isomeric Smiles
c1c(ccc2c1c(c[nH]2)CCN(C)C)C[C@@H]1NC(=O)OC1
Calculated Properties
JChem
Acid pKa
13.002183
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3495891
LogD (pH = 7.4)
-0.08771248
Log P
2.0428753
Molar Refractivity
82.4392
Polarizability
32.885002
Polar Surface Area
57.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation