Molecule

ID:4508

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂ClN₅O
Molecular Mass
419.90668
Exact Mass
419.15128803
Charge
0
InChI
InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
InChIKey
MOVBBVMDHIRCTG-LJQANCHMSA-N
Canonic Smiles
Clc1ccc2c(c1)c(N[C@@H]1CN3CC[C@H]1CC3)c(c(=O)[nH]2)c1nc2c([nH]1)cccc2
Isomeric Smiles
c12cc(Cl)ccc1[nH]c(=O)c(c1[nH]c3c(n1)cccc3)c2N[C@@H]1CN2CC[C@H]1CC2
Calculated Properties
JChem
Acid pKa
7.951678
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.59624654
LogD (pH = 7.4)
2.3285644
Log P
2.5454702
Molar Refractivity
119.2185
Polarizability
46.08746
Polar Surface Area
73.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.74
LOG S
-4.2
Solubility (Water)
2.66e-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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