Molecule

ID:3283

General Information
Structure
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+/m0/s1
InChIKey
ZUQBAQVRAURMCL-SWLSCSKDSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@@H]1CNc2c(C1)c(=O)nc([nH]2)N
Isomeric Smiles
Nc1nc(=O)c2c(NC[C@@H](CCc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)C2)[nH]1
Calculated Properties
JChem
Acid pKa
3.0330744
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-3.7401922
LogD (pH = 7.4)
-6.4106164
Log P
-1.4129827
Molar Refractivity
121.9982
Polarizability
42.577194
Polar Surface Area
183.21
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.75
LOG S
-3.69
Solubility (Water)
9.11e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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