Molecule

ID:2153

General Information
Structure
Molecular Formula
C₁₁H₁₄N₄O₂
Molecular Mass
234.25446
Exact Mass
234.11167571
Charge
0
InChI
InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9+/m1/s1
InChIKey
NAKUGCPAQTUSBE-BDAKNGLRSA-N
Canonic Smiles
O=C1N[C@H](Cc2c[nH]cn2)C(=O)N2[C@H]1CCC2
Isomeric Smiles
O=C1N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]12
Calculated Properties
JChem
Acid pKa
10.862808
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0150023
LogD (pH = 7.4)
-1.2831326
Log P
-1.2326926
Molar Refractivity
59.2799
Polarizability
22.907562
Polar Surface Area
78.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.64
LOG S
-1.3
Solubility (Water)
1.18e+01 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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