Molecule

ID:103043

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₄Cl₂N₆S₂
Molecular Mass
625.67786
Exact Mass
624.16634248
Charge
0
InChI
InChI=1S/C16H18N3S.C15H16N3S.2ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h5-10H,1-4H3;4-9,16H,1-3H3;2*1H/q2*+1;;/p-2
InChIKey
XHDUSHSYEOGBGJ-UHFFFAOYSA-L
Canonic Smiles
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C.CNc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].[Cl-].CNc1cc2[s+]c3c(ccc(c3)N(C)C)nc2cc1.CN(C)c1cc2[s+]c3c(ccc(c3)N(C)C)nc2cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.612983
LogD (pH = 7.4)
2.6132996
Log P
2.6133037
Molar Refractivity
86.9759
Polarizability
34.550526
Polar Surface Area
19.37
Rotatable Bonds
4
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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