Molecule
ID:44540
General Information
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3
InChIKey
AMIYGFTVNIDCPN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)ncn2C
Isomeric Smiles
c1c(ccc2c1ncn2C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4081562
LogD (pH = 7.4)
1.4229712
Log P
1.4231642
Molar Refractivity
47.1899
Polarizability
18.272007
Polar Surface Area
63.64
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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