Molecule

ID:1991

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈Cl₃N₃O
Molecular Mass
468.84692
Exact Mass
467.12979557
Charge
0
InChI
InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1
InChIKey
UKOBAUFLOGFCMV-INIZCTEOSA-N
Canonic Smiles
ClCCN(CCCl)CCC[C@@H](/N=c\1/c2cc(OC)ccc2[nH]c2c1ccc(c2)Cl)C
Isomeric Smiles
COc1ccc2[nH]c3cc(Cl)ccc3/c(=N\[C@@H](C)CCCN(CCCl)CCCl)/c2c1
Calculated Properties
JChem
Acid pKa
17.517553
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.492258
LogD (pH = 7.4)
5.8388
Log P
5.9235115
Molar Refractivity
127.918
Polarizability
49.002968
Polar Surface Area
36.86
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.72
LOG S
-6.28
Solubility (Water)
2.46e-04 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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