Molecule

ID:4455

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂N₂O
Molecular Mass
328.49158
Exact Mass
328.25146365
Charge
0
InChI
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)
InChIKey
LKAJKIOFIWVMDJ-UHFFFAOYSA-N
Canonic Smiles
CC12Cc3c[nH]nc3CC1CCC1C2CCC2(C1CCC2(C)O)C
Isomeric Smiles
CC12Cc3c[nH]nc3CC1CCC1C2CCC2(C)C1CCC2(C)O
Calculated Properties
JChem
Acid pKa
16.234053
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.8062527
LogD (pH = 7.4)
3.8072276
Log P
3.80724
Molar Refractivity
96.7977
Polarizability
37.831547
Polar Surface Area
48.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.33
LOG S
-5.28
Solubility (Water)
1.73e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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