Molecule

ID:4261

General Information
Structure
Molecular Formula
C₂₀H₁₈N₂O₄
Molecular Mass
350.36792
Exact Mass
350.12665707
Charge
0
InChI
InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+
InChIKey
DEJXHCDDTLTVNB-FRVJLOGJSA-N
Canonic Smiles
O=C1[C@@H]2[C@@H]3CC[C@H]([C@@H]2C(=O)N1c1ccc(c2c1cccc2)[N+](=O)[O-])CC3
Isomeric Smiles
[C@@H]12C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]1[C@H]1CC[C@@H]2CC1
Calculated Properties
JChem
Acid pKa
16.910633
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.43932
LogD (pH = 7.4)
3.43932
Log P
3.43932
Molar Refractivity
94.5744
Polarizability
37.193954
Polar Surface Area
83.2
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.28
LOG S
-4.59
Solubility (Water)
9.03e-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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