Molecule

ID:5625

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂S
Molecular Mass
291.36868
Exact Mass
291.1041478
Charge
0
InChI
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1
InChIKey
BDVFVCGFMNCYPV-NSHDSACASA-N
Canonic Smiles
C[C@H]1CNCCN1S(=O)(=O)c1cccc2c1ccnc2
Isomeric Smiles
c1(cccc2cnccc12)S(=O)(=O)N1[C@@H](C)CNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1424506
LogD (pH = 7.4)
0.4125741
Log P
0.6790797
Molar Refractivity
77.4768
Polarizability
32.218266
Polar Surface Area
62.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.27
LOG S
-2.61
Solubility (Water)
7.09e-01 g/l
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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