Molecule

ID:1303

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₂O₂
Molecular Mass
330.4644
Exact Mass
330.23072821
Charge
0
InChI
InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1
InChIKey
RGLLOUBXMOGLDQ-IVEVATEUSA-N
Canonic Smiles
C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
Isomeric Smiles
O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)Cc3nonc3C4)C)CC2)CC1)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9658172
LogD (pH = 7.4)
2.9658172
Log P
2.9658172
Molar Refractivity
93.0571
Polarizability
36.139606
Polar Surface Area
59.15
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.3
LOG S
-4.08
Solubility (Water)
2.77e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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