Molecule

ID:833

General Information
Structure
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Molecular Formula
C₂₃H₃₁NO₃
Molecular Mass
369.49714
Exact Mass
369.23039386
Charge
0
InChI
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKey
KIQQMECNKUGGKA-NMYWJIRASA-N
Canonic Smiles
O/N=C/1\CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#C)OC(=O)C)CC
Isomeric Smiles
O([C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=C/C(=N/O)/CC2)CC3)CC1)CC)C#C)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
4.11
LogD (pH = 5.5)
4.11
Log P
4.11
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
11.47
Polar Surface Area
58.89
Polarizability
42.78
Molar Refractivity
105.00
LOG S
-5.32
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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