Molecule

ID:4962

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₄O₃
Molecular Mass
348.78418
Exact Mass
348.0989181
Charge
0
InChI
InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
InChIKey
JRSWWYITYIOHOP-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2cncc(n2)OCCCCCOc2c(N1)cc(Cl)cc2
Isomeric Smiles
c1c2c(cc(c1)Cl)NC(=O)Nc1nc(cnc1)OCCCCCO2
Calculated Properties
JChem
Acid pKa
10.2916565
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.0112865
LogD (pH = 7.4)
3.0107644
Log P
3.0112936
Molar Refractivity
92.2392
Polarizability
34.077374
Polar Surface Area
85.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.85
LOG S
-3.78
Solubility (Water)
5.73e-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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