Molecule

ID:129367

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁NO₃
Molecular Mass
345.47574
Exact Mass
345.23039386
Charge
0
InChI
InChI=1S/C21H31NO3/c1-20-6-5-13-12(14(20)8-16-15(20)9-19(23)24-16)4-3-11-7-18-22-10-17(25-18)21(11,13)2/h11-18,22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17+,18+,20+,21+/m1/s1
InChIKey
GUSZSGSYIVZEDM-MZDLDJOOSA-N
Canonic Smiles
O=C1O[C@@H]2[C@H](C1)[C@@]1([C@@H](C2)[C@@H]2CC[C@H]3[C@]([C@H]2CC1)(C)[C@@H]1CN[C@H](C3)O1)C
Isomeric Smiles
O=C1C[C@@H]2[C@@]3(C)CC[C@@H]4[C@@]5(C)[C@@H]6CN[C@H](C[C@H]5CC[C@H]4[C@@H]3C[C@@H]2O1)O6
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.38553506
LogD (pH = 7.4)
1.0525538
Log P
2.672765
Molar Refractivity
93.0296
Polarizability
38.021416
Polar Surface Area
47.56
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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