Molecule

ID:129200

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅O₅
Molecular Mass
323.30458
Exact Mass
323.12296867
Charge
0
InChI
InChI=1S/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6-9H,1-3,5H2,(H,15,22)(H,17,19)(H,18,23)(H,20,21)/t7?,8-,9-/m0/s1
InChIKey
VTKWFWXOVZIATL-NPPUSCPJSA-N
Canonic Smiles
OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CC1N=CN=C1
Isomeric Smiles
O=C1N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC2N=CN=C2)CC1
Calculated Properties
JChem
Acid pKa
3.8085525
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-5.55105
LogD (pH = 7.4)
-7.003854
Log P
-4.2978477
Molar Refractivity
75.3273
Polarizability
29.090971
Polar Surface Area
149.32
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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