Molecule

ID:133639

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂N₂O₃
Molecular Mass
372.50108
Exact Mass
372.24129289
Charge
0
InChI
InChI=1S/C12H23N.C10H9NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h11-13H,1-10H2;1-2,4-5,11-12H,3H2,(H,13,14)
InChIKey
NIDSGTAJKGNSEN-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.OC(=O)Cc1c[nH]c2c1cc(O)cc2
Isomeric Smiles
c1cc2c(cc1O)c(c[nH]2)CC(=O)O.C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
4.2159905
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.102591135
LogD (pH = 7.4)
-1.6193079
Log P
1.4061908
Molar Refractivity
50.433
Polarizability
20.32069
Polar Surface Area
73.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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