Molecule

ID:77591

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c1-18-11(15)9-3-2-6-13(9)10-5-4-8(7-12-10)14(16)17/h4-5,7,9H,2-3,6H2,1H3/t9-/m1/s1
InChIKey
NDZYRKDQBWLBHP-SECBINFHSA-N
Canonic Smiles
COC(=O)[C@H]1CCCN1c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
n1c(ccc(c1)[N+](=O)[O-])N1[C@H](CCC1)C(=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.6396898
LogD (pH = 7.4)
1.63969
Log P
1.63969
Molar Refractivity
64.1079
Polarizability
23.632078
Polar Surface Area
88.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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