Molecule

ID:15811

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₁N₃O₄S
Molecular Mass
385.52144
Exact Mass
385.20352749
Charge
0
InChI
InChI=1S/C18H29N3.H2O4S/c1-2-8-18(9-3-1)21-11-5-7-17(15-21)14-20-13-16-6-4-10-19-12-16;1-5(2,3)4/h4,6,10,12,17-18,20H,1-3,5,7-9,11,13-15H2;(H2,1,2,3,4)
InChIKey
XNFKYZNHUXUSTM-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)N1CCCC(C1)CNCc1cccnc1.OS(=O)(=O)O
Isomeric Smiles
C1C(CN(CC1)C1CCCCC1)CNCc1cnccc1.O=S(=O)(O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1281044
LogD (pH = 7.4)
-1.0704849
Log P
2.6421564
Molar Refractivity
88.3336
Polarizability
35.001266
Polar Surface Area
28.16
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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