Molecule

ID:1734

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉N₃O₃S
Molecular Mass
403.53826
Exact Mass
403.1929628
Charge
0
InChI
InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
InChIKey
LICJTIDRHJECTD-SFHVURJKSA-N
Canonic Smiles
O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)C(C)C
Isomeric Smiles
c1cc2c(cc1)c1c(n2CCCNS(=O)(=O)C(C)C)[C@H]2N(CC1=O)CCCC2
Calculated Properties
JChem
Acid pKa
11.914943
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.972989
LogD (pH = 7.4)
1.9807031
Log P
1.9808142
Molar Refractivity
111.3923
Polarizability
44.90225
Polar Surface Area
71.41
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.3
LOG S
-3.15
Solubility (Water)
2.88e-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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