Molecule

ID:165

General Information
Structure
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Molecular Formula
C₂₁H₂₉N₃O
Molecular Mass
339.47446
Exact Mass
339.23106256
Charge
0
InChI
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
InChIKey
UVTNFZQICZKOEM-UHFFFAOYSA-N
Canonic Smiles
CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C
Isomeric Smiles
O=C(N)C(CCN(C(C)C)C(C)C)(c1ccccc1)c1ncccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.57
LogD (pH = 5.5)
-0.02
Log P
3.47
Rotatable Bonds
8
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
10.42
Polar Surface Area
59.22
Polarizability
38.82
Molar Refractivity
102.30
LOG S
-2.44
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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