Molecule

ID:3659

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₇N₃O₃S
Molecular Mass
483.66598
Exact Mass
483.25556306
Charge
0
InChI
InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)
InChIKey
RCSLIFYNVZXHOC-UHFFFAOYSA-N
Canonic Smiles
O=C(C12CC3CC(C2)CC(C1)C3)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
Calculated Properties
JChem
Acid pKa
9.913939
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.0479774
LogD (pH = 7.4)
4.1008697
Log P
4.1027803
Molar Refractivity
136.6396
Polarizability
54.57644
Polar Surface Area
78.51
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.03
LOG S
-5.53
Solubility (Water)
1.43e-03 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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