Molecule

ID:3750

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
InChIKey
FACUYWPMDKTVFU-BYPYZUCNSA-N
Canonic Smiles
OC(=O)[C@H](Cn1ccc(=O)[nH]c1=O)N
Isomeric Smiles
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.03
LogD (pH = 5.5)
-4.00
Log P
-4.00
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.78
Polar Surface Area
112.73
Polarizability
17.55
Molar Refractivity
44.65
LOG S
-0.67
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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