Molecule

ID:552

General Information
Structure
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Molecular Formula
C₁₉H₂₁N₅O₂
Molecular Mass
351.40234
Exact Mass
351.16952494
Charge
0
InChI
InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
InChIKey
RMHMFHUVIITRHF-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
Isomeric Smiles
O=C(n1c2c(c(=O)[nH]c3c1nccc3)cccc2)CN1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
9.574185
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1168518
LogD (pH = 7.4)
0.55378336
Log P
0.85245126
Molar Refractivity
100.9257
Polarizability
37.71037
Polar Surface Area
68.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.26
LOG S
-2.71
Solubility (Water)
6.82e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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