Molecule

ID:2980

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄ClN₃O₃
Molecular Mass
365.85446
Exact Mass
365.15061932
Charge
0
InChI
InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1
InChIKey
VXABTOCIIZSEPD-QGZVFWFLSA-N
Canonic Smiles
OCCN(C1CCCC1)[C@@H](CNC(=O)c1cc2c([nH]1)ccc(c2)Cl)O
Isomeric Smiles
c12c([nH]c(c1)C(=O)NC[C@H](N(C1CCCC1)CCO)O)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
12.20511
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.24405992
LogD (pH = 7.4)
1.4758546
Log P
1.9893904
Molar Refractivity
97.5564
Polarizability
38.852325
Polar Surface Area
88.59
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.24
LOG S
-3.11
Solubility (Water)
2.87e-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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