Molecule

ID:41664

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey
UYVVGXZLFHZTKT-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]ncn1c1ccccc1
Isomeric Smiles
n1(c(=O)[nH]nc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.402376
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2730271
LogD (pH = 7.4)
1.2691041
Log P
1.2730774
Molar Refractivity
43.3494
Polarizability
16.349485
Polar Surface Area
44.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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