Molecule

ID:134330

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₇N₃O₄S
Molecular Mass
463.63328
Exact Mass
463.25047768
Charge
0
InChI
InChI=1S/C18H24N2O4S.C6H13N/c1-12(2)11-15(18(21)22)19-25(23,24)17-10-6-7-13-14(17)8-5-9-16(13)20(3)4;7-6-4-2-1-3-5-6/h5-10,12,15,19H,11H2,1-4H3,(H,21,22);6H,1-5,7H2/t15-;/m0./s1
InChIKey
KMKWMTLYBLHMGU-RSAXXLAASA-N
Canonic Smiles
NC1CCCCC1.CC(C[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
Isomeric Smiles
CC(C)C[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
Calculated Properties
JChem
Acid pKa
3.4685264
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1832805
LogD (pH = 7.4)
-0.16704965
Log P
1.8927537
Molar Refractivity
98.2435
Polarizability
39.48792
Polar Surface Area
86.71
Rotatable Bonds
6
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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