Molecule

ID:5339

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₃NO₃
Molecular Mass
395.53442
Exact Mass
395.24604392
Charge
0
InChI
InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
InChIKey
YVAJWBACBRSVPR-NDUHRLLKSA-N
Canonic Smiles
O=C1O[C@]2(CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)C(=O)N)CCC1(C)C
Isomeric Smiles
O=C1C(C)(C)CC[C@@]2(O1)[C@]1(C)[C@@H](CC2)[C@H]2[C@H](CC1)c1ccc(C(=O)N)cc1CC2
Calculated Properties
JChem
Acid pKa
14.769933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.035173
LogD (pH = 7.4)
5.0351734
Log P
5.0351734
Molar Refractivity
112.6151
Polarizability
44.00009
Polar Surface Area
69.39
Rotatable Bonds
1
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.98
LOG S
-6.39
Solubility (Water)
1.63e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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