Molecule

ID:128702

General Information
Structure
MolImage
Molecular Formula
C₃₆H₆₄Cl₂N₄
Molecular Mass
623.82616
Exact Mass
622.45080343
Charge
0
InChI
InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
InChIKey
SMGTYJPMKXNQFY-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCC/N=c/1\ccn(cc1)CCCCCCCCCCn1cc/c(=N/CCCCCCCC)/cc1.Cl.Cl
Isomeric Smiles
Cl.Cl.N(=c\1/ccn(cc1)CCCCCCCCCCn1cc/c(=N/CCCCCCCC)/cc1)\CCCCCCCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.251225
LogD (pH = 7.4)
5.092891
Log P
11.063831
Molar Refractivity
179.432
Polarizability
68.43648
Polar Surface Area
31.2
Rotatable Bonds
25
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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