Molecule

ID:53980

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₄O₃
Molecular Mass
232.62436
Exact Mass
232.03631785
Charge
0
InChI
InChI=1S/C7H8ClN3.HNO3/c8-5-1-3-6(4-2-5)11-7(9)10;2-1(3)4/h1-4H,(H4,9,10,11);(H,2,3,4)
InChIKey
XDIUTUZPPZXWMN-UHFFFAOYSA-N
Canonic Smiles
NC(=Nc1ccc(cc1)Cl)N.[O-][N+](=O)O
Isomeric Smiles
c1c(ccc(c1)N=C(N)N)Cl.O[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.36655375
LogD (pH = 7.4)
-0.36149642
Log P
1.1829693
Molar Refractivity
46.9372
Polarizability
17.023445
Polar Surface Area
64.4
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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