Molecule

ID:24227

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₄Cl₂N₄O₄
Molecular Mass
595.60076
Exact Mass
594.27396127
Charge
0
InChI
InChI=1S/2C14H21ClN2.C2H2O4/c2*15-13-8-4-3-7-12(13)14(11-16)17-9-5-1-2-6-10-17;3-1(4)2(5)6/h2*3-4,7-8,14H,1-2,5-6,9-11,16H2;(H,3,4)(H,5,6)
InChIKey
NNGWOTMKXWDZDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCC(c1ccccc1Cl)N1CCCCCC1.NCC(c1ccccc1Cl)N1CCCCCC1
Isomeric Smiles
C(c1c(cccc1)Cl)(N1CCCCCC1)CN.C(=O)(O)C(=O)O.C(c1c(cccc1)Cl)(N1CCCCCC1)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8563378
LogD (pH = 7.4)
1.3706055
Log P
3.0764053
Molar Refractivity
73.7685
Polarizability
29.256697
Polar Surface Area
29.26
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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