Molecule

ID:3030

General Information
Structure
Molecular Formula
C₁₀H₁₄N₄O₃
Molecular Mass
238.24316
Exact Mass
238.10659033
Charge
0
InChI
InChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)
InChIKey
HIXHCUDMJUERSJ-UHFFFAOYSA-N
Canonic Smiles
NC(Nc1cc(ccc1NC(=O)C)C(=O)O)N
Isomeric Smiles
CC(=O)Nc1ccc(cc1NC(N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.781717
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.7767911
LogD (pH = 7.4)
-3.0414138
Log P
-1.8171896
Molar Refractivity
64.5095
Polarizability
23.621475
Polar Surface Area
130.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.26
LOG S
-2.27
Solubility (Water)
1.28e+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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