Molecule

ID:43673

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₂N₃O₃S
Molecular Mass
368.19468
Exact Mass
366.95851746
Charge
0
InChI
InChI=1S/C14H7Cl2N3O3S/c15-7-5-10-12(11(16)6-7)17-14(23)18(13(10)20)8-1-3-9(4-2-8)19(21)22/h1-6H,(H,17,23)
InChIKey
NZRHLWDIMGBJBA-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c2c(c1)c(=O)n(c(=S)[nH]2)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c2c(c1)c(=O)n(c(=S)[nH]2)c1ccc(cc1)[N+](=O)[O-])Cl)Cl
Calculated Properties
JChem
Acid pKa
7.938362
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6650243
LogD (pH = 7.4)
4.5623255
Log P
4.6665254
Molar Refractivity
93.3756
Polarizability
34.335587
Polar Surface Area
78.16
Rotatable Bonds
2
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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