Molecule

ID:4335

General Information
Structure
Loading...
Molecular Formula
C₂₀H₂₅N₇O₆
Molecular Mass
459.4558
Exact Mass
459.18663156
Charge
0
InChI
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
InChIKey
ZNOVTXRBGFNYRX-STQMWFEESA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)nc([nH]2)N
Isomeric Smiles
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2c1c(=O)nc(N)[nH]2
Calculated Properties
JChem
Acid pKa
3.419046
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-5.4424167
LogD (pH = 7.4)
-8.077267
Log P
-2.288805
Molar Refractivity
126.6813
Polarizability
43.15752
Polar Surface Area
198.48
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.58
LOG S
-3.14
Solubility (Water)
3.32e-01 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...