Molecule

ID:5857

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₄O₅
Molecular Mass
404.37554
Exact Mass
404.11206963
Charge
0
InChI
InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
InChIKey
BVBGZXXLVHYBKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(c2cc3c([nH]2)ccc(n3)N)c(c(c1)c1cccc(c1)[N+](=O)[O-])O
Isomeric Smiles
c1(ccc2c(n1)cc([nH]2)c1cc(CC(=O)O)cc(c1O)c1cccc([N+](=O)[O-])c1)N
Calculated Properties
JChem
Acid pKa
3.7880247
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.5453639
LogD (pH = 7.4)
0.39408877
Log P
1.624628
Molar Refractivity
110.3926
Polarizability
44.322426
Polar Surface Area
158.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.59
LOG S
-4.34
Solubility (Water)
1.85e-02 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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