Molecule

ID:1054

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁NO₄
Molecular Mass
327.37434
Exact Mass
327.14705816
Charge
0
InChI
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
InChIKey
UZHSEJADLWPNLE-GRGSLBFTSA-N
Canonic Smiles
C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O
Isomeric Smiles
O1[C@@H]2[C@]34[C@](O)([C@H](N(CC3)CC=C)Cc3c4c1c(O)cc3)CCC2=O
Calculated Properties
JChem
Acid pKa
10.066371
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6951441
LogD (pH = 7.4)
1.0430377
Log P
1.6202211
Molar Refractivity
88.7222
Polarizability
34.542297
Polar Surface Area
70.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.47
LOG S
-1.76
Solubility (Water)
5.64e+00 g/l
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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