Molecule

ID:106984

General Information
Structure
Molecular Formula
C₁₈H₂₃N₃O₄S
Molecular Mass
377.45792
Exact Mass
377.14092723
Charge
0
InChI
InChI=1S/C14H19N3S.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey
GYIUBPDECOMZDC-UHFFFAOYSA-N
Canonic Smiles
CN(CCN(c1ccccn1)Cc1cccs1)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
OC(=O)/C=C/C(=O)O.CN(C)CCN(Cc1cccs1)c1ccccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.15194288
LogD (pH = 7.4)
1.7318466
Log P
3.1140738
Molar Refractivity
78.1648
Polarizability
29.547686
Polar Surface Area
19.37
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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