Molecule

ID:5654

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₇O
Molecular Mass
365.43222
Exact Mass
365.19640839
Charge
0
InChI
InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)
InChIKey
AJLILYAPRHIFAS-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CN1CCC(CC1)Nc1nccc(n1)c1cnc2n1cccc2
Isomeric Smiles
CNC(=O)CN1CCC(CC1)Nc1nc(ccn1)c1n2ccccc2nc1
Calculated Properties
JChem
Acid pKa
14.820499
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9954693
LogD (pH = 7.4)
-0.30871713
Log P
-0.13779709
Molar Refractivity
105.6368
Polarizability
40.320282
Polar Surface Area
87.45
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.83
LOG S
-4.25
Solubility (Water)
2.06e-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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