Molecule

ID:79225

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrN₅O₃S
Molecular Mass
414.27754
Exact Mass
413.0157224
Charge
0
InChI
InChI=1S/C14H16N5O3S.BrH/c1-10-16-18(14(23-10)15-9-17(2)3)8-13(20)11-5-4-6-12(7-11)19(21)22;/h4-7,9H,8H2,1-3H3;1H/q+1;/p-1
InChIKey
IHHJLOXCUVYHSE-UHFFFAOYSA-M
Canonic Smiles
CN(/C=N/c1sc(n[n+]1CC(=O)c1cccc(c1)[N+](=O)[O-])C)C.[Br-]
Isomeric Smiles
[n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1cc(ccc1)[N+](=O)[O-].[Br-]
Calculated Properties
JChem
Acid pKa
13.198104
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-1.1166992
LogD (pH = 7.4)
-1.112387
Log P
-1.1123309
Molar Refractivity
110.6042
Polarizability
31.977314
Polar Surface Area
95.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation