Molecule

ID:4559

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉NO₃
Molecular Mass
331.44916
Exact Mass
331.21474379
Charge
0
InChI
InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1
InChIKey
HJVCHYDYCYBBQX-HLTLHRPFSA-N
Canonic Smiles
CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)O)C)N)\C)C)Cc1ccccc1
Isomeric Smiles
CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)/C=C/[C@H](N)[C@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0079274
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3958079
LogD (pH = 7.4)
1.4060671
Log P
1.4064528
Molar Refractivity
99.1746
Polarizability
38.284935
Polar Surface Area
72.55
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.71
LOG S
-4.61
Solubility (Water)
8.13e-03 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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