Molecule

ID:4758

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClN₅O₂S
Molecular Mass
405.9017
Exact Mass
405.10262359
Charge
0
InChI
InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1
InChIKey
IEEYGOJDTRVYGR-HNNXBMFYSA-N
Canonic Smiles
O=C(N[C@H](C(=O)N)Cc1ccc(cc1)NC(=N)N)CSc1ccc(cc1)Cl
Isomeric Smiles
c1(ccc(cc1)SCC(=O)N[C@@H](Cc1ccc(cc1)NC(=N)N)C(=O)N)Cl
Calculated Properties
JChem
Acid pKa
11.78703
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-0.75411505
LogD (pH = 7.4)
-0.602199
Log P
1.544445
Molar Refractivity
119.7263
Polarizability
41.32626
Polar Surface Area
134.09
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-4.33
Solubility (Water)
1.90e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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