Molecule

ID:134167

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₁ClN₄O₉
Molecular Mass
529.02464
Exact Mass
528.25620659
Charge
0
InChI
InChI=1S/C21H38N4O8.ClH.H2O/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27;;/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33);1H;1H2/t12-,13+,15+,16+,17+;;/m1../s1
InChIKey
WBYDQJQQTMJMQH-AFROIDPFSA-N
Canonic Smiles
CC(C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)C(C)C)O)N)C.O.Cl
Isomeric Smiles
CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N.O.Cl
Calculated Properties
JChem
Acid pKa
3.2423563
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-3.2634552
LogD (pH = 7.4)
-5.019427
Log P
-2.7815282
Molar Refractivity
116.0522
Polarizability
46.411858
Polar Surface Area
208.15
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation