Molecule

ID:4855

General Information
Structure
Molecular Formula
C₁₈H₂₀ClN₅O
Molecular Mass
357.8373
Exact Mass
357.13563797
Charge
0
InChI
InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
InChIKey
OUEGMEMDEAOAEG-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2
Isomeric Smiles
c1(nc(OCC2CCCCC2)c2[nH]cnc2n1)Nc1cccc(c1)Cl
Calculated Properties
JChem
Acid pKa
9.877386
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.9346786
LogD (pH = 7.4)
4.9335256
Log P
4.934824
Molar Refractivity
98.9643
Polarizability
37.650875
Polar Surface Area
75.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.1
LOG S
-4.57
Solubility (Water)
9.60e-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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