Molecule
ID:119396
General Information
Molecular Formula
C₂₃H₃₇NO₄
Molecular Mass
391.54418
Exact Mass
391.27225867
Charge
0
InChI
InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(25)23-13-8-12-15(27-3)10-22(26,18(13)19(12)28-4)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13?,14+,15+,16?,17+,18?,19+,20-,21+,22+,23-/m1/s1
InChIKey
PEUHZLSMLRCFJM-RRSXYISTSA-N
Canonic Smiles
CO[C@H]1C[C@@]2(O)C3[C@H]([C@@H]1CC3[C@@]13[C@H]4[C@@H]2CC1[C@@](CN4CC)(C)CC[C@@H]3O)OC
Isomeric Smiles
[C@@]123[C@H]4[C@@H]([C@@]5(C6C1C[C@@H]([C@@H]6OC)[C@H](C5)OC)O)CC2[C@](CN4CC)(CC[C@@H]3O)C
Calculated Properties
JChem
Acid pKa
14.008909
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.0752785
LogD (pH = 7.4)
-2.0394642
Log P
0.36754575
Molar Refractivity
106.5115
Polarizability
42.877216
Polar Surface Area
62.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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