Molecule

ID:133247

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₇N₇O₈
Molecular Mass
433.41698
Exact Mass
433.19211086
Charge
0
InChI
InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1
InChIKey
NNRFRJQMBSBXGO-CIUDSAMLSA-N
Canonic Smiles
OC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N
Isomeric Smiles
C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N)CNC(=N)N
Calculated Properties
JChem
Acid pKa
-0.77673435
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-9.26485
LogD (pH = 7.4)
-9.405291
Log P
-9.266645
Molar Refractivity
108.9005
Polarizability
38.612175
Polar Surface Area
270.05
Rotatable Bonds
14
Lipinski's Rule of Five
false
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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