Molecule

ID:2454

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅ClN₆O₃
Molecular Mass
432.9039
Exact Mass
432.16766637
Charge
0
InChI
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKey
ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Canonic Smiles
OC[C@@H](C(C)C)Nc1nc(Nc2ccc(c(c2)Cl)C(=O)O)c2c(n1)n(cn2)C(C)C
Isomeric Smiles
n1c(nc2n(C(C)C)cnc2c1Nc1ccc(c(Cl)c1)C(=O)O)N[C@H](C(C)C)CO
Calculated Properties
JChem
Acid pKa
3.752279
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
1.8886467
LogD (pH = 7.4)
0.42779335
Log P
3.2978978
Molar Refractivity
116.3567
Polarizability
43.6107
Polar Surface Area
125.19
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.62
LOG S
-3.82
Solubility (Water)
6.62e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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