Molecule

ID:132833

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀ClNO₅
Molecular Mass
411.9196
Exact Mass
411.18125075
Charge
0
InChI
InChI=1S/C21H27NO4.ClH.H2O/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H;1H2/t15-,16+,19-,20-,21+;;/m0../s1
InChIKey
IUGXDRGXUYNFHK-XSFMULHUSA-N
Canonic Smiles
O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)CC2CCC2)ccc1O)O.O.Cl
Isomeric Smiles
c1cc(c2c3c1C[C@H]1[C@]4([C@]3(CCN1CC1CCC1)[C@@H](O2)[C@H](CC4)O)O)O.O.Cl
Calculated Properties
JChem
Acid pKa
10.392419
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.743254
LogD (pH = 7.4)
-0.7291438
Log P
1.1929245
Molar Refractivity
96.9999
Polarizability
38.206367
Polar Surface Area
73.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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