Molecule

ID:69106

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O
Molecular Mass
265.3098
Exact Mass
265.12151212
Charge
0
InChI
InChI=1S/C16H15N3O/c20-16(13-4-3-8-17-10-13)18-9-7-12-11-19-15-6-2-1-5-14(12)15/h1-6,8,10-11,19H,7,9H2,(H,18,20)
InChIKey
ZDAZUJBASMCUAK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
C(=O)(c1cccnc1)NCCc1c[nH]c2c1cccc2
Calculated Properties
Provided by Enamine
CLogP
2.19
H Donor
2
Polar Surface Area
57.78
Rotatable Bonds
4
JChem
Log P
1.94
LogD (pH = 7.4)
1.94
LogD (pH = 5.5)
1.94
Rotatable Bonds
4
H Donor
2
H Acceptors
2
Polar Surface Area
57.78
Molar Refractivity
78
Polarizability
29.01
Acid pKa
13.84
Lipinski's Rule of Five
true
LOG S
-3.11
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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