Molecule

ID:5673

General Information
Structure
Molecular Formula
C₁₈H₁₈ClN₃O₃
Molecular Mass
359.80682
Exact Mass
359.10366913
Charge
0
InChI
InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)
InChIKey
XDDGJOIYZAMLBW-UHFFFAOYSA-N
Canonic Smiles
NCCCOc1ccc(cc1)c1cn[nH]c1c1cc(Cl)c(cc1O)O
Isomeric Smiles
c1(c(cc(c(c1)O)c1c(cn[nH]1)c1ccc(cc1)OCCCN)Cl)O
Calculated Properties
JChem
Acid pKa
7.855036
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.21934554
LogD (pH = 7.4)
1.1602005
Log P
1.4911257
Molar Refractivity
97.9403
Polarizability
39.841656
Polar Surface Area
104.39
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.8
LOG S
-3.9
Solubility (Water)
4.53e-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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