Molecule

ID:134132

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₄Cl₂N₂O₅
Molecular Mass
571.57606
Exact Mass
570.26272788
Charge
0
InChI
InChI=1S/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m0.../s1
InChIKey
IZTPMTAWOCEKKM-VXMYZLRESA-N
Canonic Smiles
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl.O
Isomeric Smiles
CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(c(cc2CCN1)OC)OC)OC)OC.O.Cl.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
1.51
LogD (pH = 5.5)
-1.60
Log P
4.49
Rotatable Bonds
7
H Donor
1
H Acceptors
6
Lipinski's Rule of Five
false
Acid pKa
9.23
Polar Surface Area
52.19
Polarizability
54.24
Molar Refractivity
139.75
LOG S
-3.79
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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