Molecule

ID:105877

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₂Cl₂N₄O₄
Molecular Mass
583.50548
Exact Mass
582.18006088
Charge
0
InChI
InChI=1S/C30H30N4O4.2ClH/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*1H/b19-11-,20-12-,23-11-,24-13-,25-12+,26-13-,27-14+,28-14-;;
InChIKey
CRUCDRBIKFXOMR-OOFSWLHHSA-N
Canonic Smiles
OC(=O)CCC1=C(C)C2=N/C/1=C/c1[nH]c(c(c1CCC(=O)O)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/cc3C)C=C1C.Cl.Cl
Isomeric Smiles
Cl.Cl.Cc1c/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(C=C4C)/C=c/1\[nH]2)/C(=C3C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7842436
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
4.1967316
LogD (pH = 7.4)
0.8569392
Log P
5.040661
Molar Refractivity
144.4386
Polarizability
60.00069
Polar Surface Area
131.96
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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