Molecule

ID:5245

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₃
Molecular Mass
336.3844
Exact Mass
336.14739251
Charge
0
InChI
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChIKey
RLOAZVAJNNPPDI-DQYPLSBCSA-N
Canonic Smiles
CC(=O)C1=C(O)N2[C@H](C1=O)[C@H]1c3c[nH]c4c3c(C[C@H]1C2(C)C)ccc4
Isomeric Smiles
O=C1C(=C(N2[C@H]1[C@H]1c3c[nH]c4c3c(ccc4)C[C@H]1C2(C)C)O)C(=O)C
Calculated Properties
JChem
Acid pKa
3.560514
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.239259
LogD (pH = 7.4)
-0.9651673
Log P
3.0807009
Molar Refractivity
103.9978
Polarizability
37.018154
Polar Surface Area
73.4
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.47
LOG S
-3.3
Solubility (Water)
1.69e-01 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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