Molecule

ID:6100

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₄O₃S₂
Molecular Mass
436.93558
Exact Mass
436.0430601
Charge
0
InChI
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
InChIKey
PLWVUIRWJVKSSD-XBXARRHUSA-N
Canonic Smiles
O=C1CN(CCN1Cc1cc2c([nH]1)ccnc2)S(=O)(=O)/C=C/c1ccc(s1)Cl
Isomeric Smiles
[nH]1c2c(cncc2)cc1CN1C(=O)CN(CC1)S(=O)(=O)/C=C/c1ccc(Cl)s1
Calculated Properties
JChem
Acid pKa
13.899627
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.42318186
LogD (pH = 7.4)
0.6995977
Log P
1.4029431
Molar Refractivity
107.7913
Polarizability
43.376606
Polar Surface Area
86.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.03
LOG S
-4.21
Solubility (Water)
2.67e-02 g/l
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
References
Bioactivity
Navigation