Molecule

ID:130843

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₇CaMgN₃O₆++++
Molecular Mass
588.00358
Exact Mass
587.2158686
Charge
4
InChI
InChI=1S/C29H37N3O6.Ca.Mg/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35;;/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35);;/q;2*+2
InChIKey
HKVXGTQLKZNXPV-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)c1ccc[nH]1)C.[Mg+2].[Ca+2]
Isomeric Smiles
CC1CCC2(C(CC(C(O2)C(C)C(=O)c2ccc[nH]2)C)C)OC1Cc1nc2c(o1)ccc(c2C(=O)O)NC.[Mg+2].[Ca+2]
Calculated Properties
JChem
Acid pKa
-0.7834525
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.7492297
LogD (pH = 7.4)
1.8907063
Log P
4.366499
Molar Refractivity
142.672
Polarizability
55.82371
Polar Surface Area
126.68
Rotatable Bonds
7
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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