Molecule

ID:106982

General Information
Structure
Molecular Formula
C₃₈H₄₆N₄O₆S
Molecular Mass
686.86004
Exact Mass
686.31380621
Charge
0
InChI
InChI=1S/2C19H22N2O.H2O4S/c2*1-2-14-13-8-11-21(12-9-13)18(14)19(22)16-7-10-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,10,13-14,18-19,22H,1,8-9,11-12H2;(H2,1,2,3,4)
InChIKey
CMNYQAQYVPZYDI-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.C=CC1C2CCN(C1C(c1ccnc3c1cccc3)O)CC2.C=CC1C2CCN(C1C(c1ccnc3c1cccc3)O)CC2
Isomeric Smiles
OS(=O)(=O)O.OC(C1C(C=C)C2CCN1CC2)c1ccnc2c1cccc2.OC(C1C(C=C)C2CCN1CC2)c1ccnc2c1cccc2
Calculated Properties
JChem
Acid pKa
13.858289
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6055858
LogD (pH = 7.4)
0.9227169
Log P
2.6711352
Molar Refractivity
88.2304
Polarizability
35.8717
Polar Surface Area
36.36
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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