Molecule

ID:5091

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃O₂
Molecular Mass
321.37306
Exact Mass
321.14772686
Charge
0
InChI
InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)
InChIKey
PKPNSCZPIWCHMW-UHFFFAOYSA-N
Canonic Smiles
NCCCn1c2ccc(cc2c2c1cc(C)c1c2c(=O)[nH]c1=O)C
Isomeric Smiles
O=c1[nH]c(=O)c2c1c(C)cc1c2c2cc(C)ccc2n1CCCN
Calculated Properties
JChem
Acid pKa
8.29493
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6924729
LogD (pH = 7.4)
-0.14323558
Log P
0.60197127
Molar Refractivity
94.5233
Polarizability
37.363438
Polar Surface Area
77.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.96
LOG S
-4.05
Solubility (Water)
2.87e-02 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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