Molecule

ID:1823

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₂
Molecular Mass
335.39964
Exact Mass
335.16337693
Charge
0
InChI
InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1
InChIKey
AZGZGRJOCKSSHA-GOSISDBHSA-N
Canonic Smiles
O=CN1CCN(CC1)c1ccc(cc1)C[C@H]1C(=O)Nc2c1cccc2
Isomeric Smiles
N1C(=O)[C@@H](c2ccccc12)Cc1ccc(cc1)N1CCN(C=O)CC1
Calculated Properties
JChem
Acid pKa
13.2957
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3238478
LogD (pH = 7.4)
2.3267307
Log P
2.3267682
Molar Refractivity
99.1148
Polarizability
36.735573
Polar Surface Area
52.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.29
LOG S
-3.5
Solubility (Water)
1.05e-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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