Molecule

ID:36758

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₃O₃S
Molecular Mass
325.34184
Exact Mass
325.05211223
Charge
0
InChI
InChI=1S/C16H11N3O3S/c20-15-14(10-11-6-8-13(9-7-11)19(21)22)17-16(23)18(15)12-4-2-1-3-5-12/h1-10H,(H,17,23)/b14-10+
InChIKey
OTKRVOXOPIJRAY-GXDHUFHOSA-N
Canonic Smiles
O=C1/C(=C\c2ccc(cc2)[N+](=O)[O-])/N=C(N1c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2ccc([N+](=O)[O-])cc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.8906775
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6965516
LogD (pH = 7.4)
2.8314133
Log P
3.8322399
Molar Refractivity
90.3752
Polarizability
33.267483
Polar Surface Area
78.49
Rotatable Bonds
3
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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