Molecule

ID:4773

General Information
Structure
Molecular Formula
C₁₄H₁₅N₅O
Molecular Mass
269.3018
Exact Mass
269.12766013
Charge
0
InChI
InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)
InChIKey
QLXOHIUDKNRVBZ-UHFFFAOYSA-N
Canonic Smiles
O=C(N(c1ccccc1)c1ccccc1)NNC(=N)N
Isomeric Smiles
C(=O)(N(c1ccccc1)c1ccccc1)NNC(=N)N
Calculated Properties
JChem
Acid pKa
15.359075
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.71356016
LogD (pH = 7.4)
0.112749964
Log P
1.6682684
Molar Refractivity
97.2428
Polarizability
28.917576
Polar Surface Area
94.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.95
LOG S
-2.97
Solubility (Water)
2.92e-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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