Molecule

ID:6410

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₄O₄
Molecular Mass
402.4873
Exact Mass
402.22670546
Charge
0
InChI
InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)
InChIKey
ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(N)c(cc1C(=O)NC1CCN(CC1)CC1CCC=CC1)[N+](=O)[O-]
Isomeric Smiles
O=C(NC1CCN(CC2CCC=CC2)CC1)c1c(OCC)cc(N)c([N+](=O)[O-])c1
Calculated Properties
JChem
Acid pKa
13.891745
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.64240825
LogD (pH = 7.4)
0.46945193
Log P
2.7869248
Molar Refractivity
115.5827
Polarizability
42.47106
Polar Surface Area
113.41
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.7
LOG S
-4.45
Solubility (Water)
1.41e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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