Molecule

ID:5427

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉ClN₄O₄S
Molecular Mass
446.90726
Exact Mass
446.08155379
Charge
0
InChI
InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1
InChIKey
VUKPNWLGSLOHIF-AWEZNQCLSA-N
Canonic Smiles
OCCNC(=O)CN1C(=O)[C@@H](NC(=O)c2cc3c([nH]2)sc(c3)Cl)Cc2c1cccc2
Isomeric Smiles
O=C(NCCO)CN1C(=O)[C@H](Cc2c1cccc2)NC(=O)c1[nH]c2c(c1)cc(s2)Cl
Calculated Properties
JChem
Acid pKa
9.473975
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.2048818
LogD (pH = 7.4)
1.2017233
Log P
1.2049222
Molar Refractivity
110.6206
Polarizability
43.17825
Polar Surface Area
114.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-4.8
Solubility (Water)
7.12e-03 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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