Molecule

ID:131975

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₄ClFN₄O₂S
Molecular Mass
593.1543632
Exact Mass
592.20750325
Charge
0
InChI
InChI=1S/C32H33FN4O2S.ClH/c33-27-12-10-26(11-13-27)30(38)7-4-19-35-21-17-32(18-22-35)31(39)36(24-37(32)29-5-2-1-3-6-29)20-16-25-8-14-28(15-9-25)34-23-40;/h1-3,5-6,8-15H,4,7,16-22,24H2;1H
InChIKey
MHDTWYNWOBNGFA-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1.Cl
Isomeric Smiles
c1ccc(cc1)N1CN(C(=O)C21CCN(CC2)CCCC(=O)c1ccc(cc1)F)CCc1ccc(cc1)N=C=S.Cl
Calculated Properties
JChem
Acid pKa
16.396536
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.6546342
LogD (pH = 7.4)
5.428288
Log P
6.3287697
Molar Refractivity
162.5212
Polarizability
61.27046
Polar Surface Area
56.22
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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