Molecule

ID:4615

General Information
Structure
Molecular Formula
C₂₃H₂₄ClN₃O₅
Molecular Mass
457.90676
Exact Mass
457.14044856
Charge
0
InChI
InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
InChIKey
APGOABVITLQCKW-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(Cl)c(cc1O)O
Isomeric Smiles
C1COCCN1Cc1ccc(cc1)c1c(C(=O)NCC)noc1c1cc(Cl)c(O)cc1O
Calculated Properties
JChem
Acid pKa
7.4422183
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.4457315
LogD (pH = 7.4)
2.4682727
Log P
2.4982004
Molar Refractivity
122.3854
Polarizability
48.535156
Polar Surface Area
108.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.36
LOG S
-3.61
Solubility (Water)
1.13e-01 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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