Molecule

ID:4690

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₃
Molecular Mass
262.26456
Exact Mass
262.10659033
Charge
0
InChI
InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1
InChIKey
MBZPCTWLFNYBND-QMMMGPOBSA-N
Canonic Smiles
NC[C@@H](CNc1ccc(c2c1nccc2)[N+](=O)[O-])O
Isomeric Smiles
c1ccnc2c(NC[C@H](CN)O)ccc(c12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.440988
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.8324933
LogD (pH = 7.4)
-1.6674867
Log P
0.116344035
Molar Refractivity
71.4101
Polarizability
27.621996
Polar Surface Area
116.99
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.6
LOG S
-2.34
Solubility (Water)
1.19e+00 g/l
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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