Molecule

ID:3569

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₂N₄O₄Zn++
Molecular Mass
626.02228
Exact Mass
624.17149752
Charge
2
InChI
InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey
GIKDOVQLXOIXCZ-RGGAHWMASA-L
Canonic Smiles
C=Cc1c(C)c2n3c1C=C1C(=C(C4=[N+]1[Zn@@]13[N+]3=C(C(=C(C3=C2)C=C)C)C=c2n1c(=C4)c(c2C)CCC(=O)O)CCC(=O)O)C
Isomeric Smiles
Cc1c(CCC(=O)O)c2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(=C(C)C8=[N+]7[Zn@]4(n2c1=C8)n56)C=C)C(=C3CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2652292
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.173407
LogD (pH = 7.4)
3.1809504
Log P
1.9430516
Molar Refractivity
169.7694
Polarizability
69.27745
Polar Surface Area
92.22
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.28
LOG S
-5.59
Solubility (Water)
1.79e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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