Molecule

ID:106623

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₃
Molecular Mass
237.2551
Exact Mass
237.11134136
Charge
0
InChI
InChI=1S/C11H15N3O3/c1-7(2)10(12)11(15)13-8-3-5-9(6-4-8)14(16)17/h3-7,10H,12H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKey
IFIZCLBWDPSXDM-JTQLQIEISA-N
Canonic Smiles
N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C
Isomeric Smiles
CC(C)[C@H](N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.690786
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9504956
LogD (pH = 7.4)
0.6874442
Log P
1.68307
Molar Refractivity
65.0949
Polarizability
24.147299
Polar Surface Area
100.94
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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