Molecule

ID:979

General Information
Structure
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Molecular Formula
C₂₀H₂₇NO₃
Molecular Mass
329.43328
Exact Mass
329.19909373
Charge
0
InChI
InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
InChIKey
KVJXBPDAXMEYOA-CXANFOAXSA-N
Canonic Smiles
N#CC1=C(O)[C@@H]2[C@]3([C@@](C1)(C)[C@H]1CC[C@]4([C@H]([C@@H]1CC3)CC[C@@H]4O)C)O2
Isomeric Smiles
O1[C@@]23[C@@]([C@@H]4[C@H]([C@H]5[C@](CC4)([C@@H](O)CC5)C)CC3)(CC(=C(O)[C@@H]12)C#N)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.15
LogD (pH = 5.5)
1.85
Log P
2.30
Rotatable Bonds
0
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.23
Polar Surface Area
76.78
Polarizability
36.80
Molar Refractivity
90.17
LOG S
-3.34
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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