Molecule

ID:3925

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₅O₆
Molecular Mass
443.4531
Exact Mass
443.18048355
Charge
0
InChI
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m1/s1
InChIKey
ZUQBAQVRAURMCL-IUODEOHRSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@H]1CNc2c(C1)c(O)nc(n2)N
Isomeric Smiles
Nc1nc(O)c2C[C@@H](CCc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)CNc2n1
Calculated Properties
JChem
Acid pKa
3.472026
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-1.6208379
LogD (pH = 7.4)
-4.628842
Log P
1.4368575
Molar Refractivity
117.1936
Polarizability
42.58287
Polar Surface Area
187.76
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.43
LOG S
-3.73
Solubility (Water)
8.34e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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