Molecule

ID:5723

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₆ClN₅O₃
Molecular Mass
455.93724
Exact Mass
455.1724174
Charge
0
InChI
InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
InChIKey
ZWYFTKPEHRQCCW-HNNXBMFYSA-N
Canonic Smiles
COc1ccc(cc1)N(C(=O)Nc1ccccc1Cl)c1ccnc(n1)N[C@H](C(O)(C)C)C
Isomeric Smiles
N(C(=O)Nc1c(Cl)cccc1)(c1ccc(cc1)OC)c1ccnc(n1)N[C@@H](C)C(C)(C)O
Calculated Properties
JChem
Acid pKa
10.609422
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
4.332727
LogD (pH = 7.4)
4.3329287
Log P
4.333189
Molar Refractivity
127.1
Polarizability
47.26005
Polar Surface Area
99.61
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.78
LOG S
-4.39
Solubility (Water)
1.84e-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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