Molecule

ID:6167

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₃O₃
Molecular Mass
377.43632
Exact Mass
377.17394161
Charge
0
InChI
InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)
InChIKey
XQKFKSJUBJPOLY-UHFFFAOYSA-N
Canonic Smiles
COCCNc1cc(ccc1C(=O)N)n1c2ccccc2c2c1CCCC2=O
Isomeric Smiles
O=C(N)c1ccc(cc1NCCOC)n1c2ccccc2c2c1CCCC2=O
Calculated Properties
JChem
Acid pKa
15.320055
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8858377
LogD (pH = 7.4)
1.8860967
Log P
1.8861
Molar Refractivity
120.754
Polarizability
42.69531
Polar Surface Area
86.35
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-4.44
Solubility (Water)
1.36e-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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