Molecule

ID:30272

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇N₃O
Molecular Mass
301.42648
Exact Mass
301.2154125
Charge
0
InChI
InChI=1S/C18H27N3O/c1-4-21(5-2)10-6-9-19-13-16-12-15-11-14(3)7-8-17(15)20-18(16)22/h7-8,11-12,19H,4-6,9-10,13H2,1-3H3,(H,20,22)
InChIKey
ZFBZPXWMWUYDJN-UHFFFAOYSA-N
Canonic Smiles
CCN(CCCNCc1cc2cc(C)ccc2[nH]c1=O)CC
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc(cc2)C)CNCCCN(CC)CC
Calculated Properties
JChem
Acid pKa
13.8731
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8239818
LogD (pH = 7.4)
-0.6508345
Log P
2.3432617
Molar Refractivity
95.266
Polarizability
35.722843
Polar Surface Area
44.37
Rotatable Bonds
8
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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