Molecule

ID:2269

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O
Molecular Mass
267.28592
Exact Mass
267.11201006
Charge
0
InChI
InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)
InChIKey
ZCRPPLDDHBLUES-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nccc(n1)c1c(C)nc2n1cccc2
Isomeric Smiles
O=C(C)Nc1nc(ccn1)c1n2c(nc1C)cccc2
Calculated Properties
JChem
Acid pKa
12.020908
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5983046
LogD (pH = 7.4)
0.83289903
Log P
0.8369824
Molar Refractivity
76.6429
Polarizability
29.090517
Polar Surface Area
72.18
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.01
LOG S
-3.86
Solubility (Water)
3.71e-02 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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