Molecule

ID:102670

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₇N₃O₄S
Molecular Mass
499.66538
Exact Mass
499.25047768
Charge
0
InChI
InChI=1S/C15H14N2O4S.C12H23N/c18-15(19)12(10-11-6-2-1-3-7-11)16-22-14-9-5-4-8-13(14)17(20)21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,12,16H,10H2,(H,18,19);11-13H,1-10H2/t12-;/m0./s1
InChIKey
UYWPNAPHKKHNKE-YDALLXLXSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.OC(=O)[C@H](Cc1ccccc1)NSc1ccccc1[N+](=O)[O-]
Isomeric Smiles
OC(=O)[C@H](Cc1ccccc1)NSc1c(cccc1)[N+](=O)[O-].C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
2.2706208
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5274309
LogD (pH = 7.4)
0.24474053
Log P
2.2685602
Molar Refractivity
93.3639
Polarizability
32.396942
Polar Surface Area
95.15
Rotatable Bonds
9
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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