Molecule

ID:31454

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O
Molecular Mass
245.32016
Exact Mass
245.15281224
Charge
0
InChI
InChI=1S/C14H19N3O/c15-10-6-7-13-12(8-10)16-14(9-18)17(13)11-4-2-1-3-5-11/h6-8,11,18H,1-5,9,15H2
InChIKey
LNXBDHBMFQHJCU-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1C1CCCCC1)ccc(c2)N
Isomeric Smiles
c1(nc2c(n1C1CCCCC1)ccc(c2)N)CO
Calculated Properties
JChem
Acid pKa
13.991474
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.131971
LogD (pH = 7.4)
1.7395941
Log P
1.7593414
Molar Refractivity
71.7227
Polarizability
28.48449
Polar Surface Area
64.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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