Molecule

ID:1310

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃ClN₄O₂
Molecular Mass
386.87522
Exact Mass
386.15095368
Charge
0
InChI
InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
InChIKey
GPZLDQAEBHTMPG-UHFFFAOYSA-N
Canonic Smiles
CCN(CCn1c(Cc2ccc(cc2)Cl)nc2c1ccc(c2)[N+](=O)[O-])CC
Isomeric Smiles
Clc1ccc(Cc2n(CCN(CC)CC)c3c(n2)cc([N+](=O)[O-])cc3)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2984444
LogD (pH = 7.4)
2.505683
Log P
4.716874
Molar Refractivity
108.6736
Polarizability
42.214905
Polar Surface Area
66.88
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.95
LOG S
-4.54
Solubility (Water)
1.11e-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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