Molecule

ID:5428

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅ClN₄O₃S
Molecular Mass
402.8547
Exact Mass
402.05533904
Charge
0
InChI
InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1
InChIKey
ACSGSLPOHKRZCY-GXTWGEPZSA-N
Canonic Smiles
NC(=O)CN1C(=O)[C@@H](NC(=O)C2=CC3=C[C@@H](SC3=N2)Cl)Cc2c1cccc2
Isomeric Smiles
[C@@H]1(C=C2C=C(C(=O)N[C@H]3Cc4c(N(C3=O)CC(=O)N)cccc4)N=C2S1)Cl
Calculated Properties
JChem
Acid pKa
11.403108
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.677733
LogD (pH = 7.4)
0.67773306
Log P
0.67777175
Molar Refractivity
104.0011
Polarizability
39.10057
Polar Surface Area
104.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.82
LOG S
-3.5
Solubility (Water)
1.28e-01 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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