Molecule

ID:177

General Information
Structure
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Molecular Formula
C₁₄H₁₆N₂O₂
Molecular Mass
244.28904
Exact Mass
244.12117776
Charge
0
InChI
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
InChIKey
NPUKDXXFDDZOKR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cncn1C(c1ccccc1)C
Isomeric Smiles
O(C(=O)c1n(C(c2ccccc2)C)cnc1)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4663537
LogD (pH = 7.4)
2.4993365
Log P
2.4997861
Molar Refractivity
69.5923
Polarizability
26.606922
Polar Surface Area
44.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.66
LOG S
-2.71
Solubility (Water)
4.77e-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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