Molecule

ID:131032

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₇
Molecular Mass
328.27804
Exact Mass
328.10189887
Charge
0
InChI
InChI=1S/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3/t8-;/m0./s1
InChIKey
GFABNNMTRVBLPZ-QRPNPIFTSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-])CC[C@@H](C(=O)O)N.N
Isomeric Smiles
c1cc(c(cc1NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)[N+](=O)[O-].N
Calculated Properties
JChem
Acid pKa
1.1667956
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-5.089843
LogD (pH = 7.4)
-5.6808186
Log P
-2.3287542
Molar Refractivity
74.1459
Polarizability
27.268316
Polar Surface Area
175.54
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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