Molecule

ID:118933

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₀Cl₂N₄O₆
Molecular Mass
695.632
Exact Mass
694.23249038
Charge
0
InChI
InChI=1S/2C16H17ClN2.C4H6O6/c2*1-18-15-7-6-12(17)10-14(15)16-13-5-3-2-4-11(13)8-9-19-16;5-1(3(7)8)2(6)4(9)10/h2*2-7,10,16,18-19H,8-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
UXMXIFAXQZCHPH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(=O)O)O)O.CNc1ccc(cc1C1NCCc2c1cccc2)Cl.CNc1ccc(cc1C1NCCc2c1cccc2)Cl
Isomeric Smiles
c1(C2c3c(CCN2)cccc3)c(ccc(c1)Cl)NC.c1(C2c3c(CCN2)cccc3)c(ccc(c1)Cl)NC.C(C(C(=O)O)O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.75341135
LogD (pH = 7.4)
2.4680767
Log P
3.4325461
Molar Refractivity
81.897
Polarizability
31.000648
Polar Surface Area
24.06
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
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Molecule Details
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References
Bioactivity
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