Molecule

ID:30342

General Information
Structure
Molecular Formula
C₁₂H₁₈N₄O
Molecular Mass
234.29752
Exact Mass
234.14806122
Charge
0
InChI
InChI=1S/C12H18N4O/c1-15-4-6-16(7-5-15)11-3-2-9(12(14)17)8-10(11)13/h2-3,8H,4-7,13H2,1H3,(H2,14,17)
InChIKey
PNBRWUAYRRTAPB-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1N)C(=O)N
Isomeric Smiles
N1(c2c(cc(C(=O)N)cc2)N)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
15.385958
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1957846
LogD (pH = 7.4)
-0.50117564
Log P
-0.049876407
Molar Refractivity
70.3155
Polarizability
25.446085
Polar Surface Area
75.59
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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