Molecule

ID:5249

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂ClN₅O₂
Molecular Mass
447.91678
Exact Mass
447.14620265
Charge
0
InChI
InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
InChIKey
JDGOPNUGILVNJZ-IBGZPJMESA-N
Canonic Smiles
NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc1ccc2c(c1)c(n[nH]2)NC(=O)c1ccccc1
Isomeric Smiles
c1c(Cl)cccc1[C@H](CCN)C(=O)Nc1cc2c(cc1)[nH]nc2NC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.47402
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.0916864
LogD (pH = 7.4)
1.7789533
Log P
3.7419095
Molar Refractivity
129.0715
Polarizability
48.79326
Polar Surface Area
112.9
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-5.35
Solubility (Water)
1.99e-03 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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