Molecule

ID:2224

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀ClN₅O
Molecular Mass
451.9916
Exact Mass
451.21388829
Charge
0
InChI
InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
InChIKey
CJSSYVIHFXDFFC-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(nc1c1ccc(cc1)C(N)(C)C)Nc1ccc(cc1)CCN1CCOCC1
Isomeric Smiles
CC(C)(N)c1ccc(cc1)c1nc(Nc2ccc(CCN3CCOCC3)cc2)ncc1Cl
Calculated Properties
JChem
Acid pKa
13.60584
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.24960305
LogD (pH = 7.4)
1.9762604
Log P
4.640045
Molar Refractivity
130.6261
Polarizability
51.636375
Polar Surface Area
76.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.45
LOG S
-4.87
Solubility (Water)
6.03e-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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