Molecule

ID:134370

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₇N₃O₅S
Molecular Mass
515.66478
Exact Mass
515.2453923
Charge
0
InChI
InChI=1S/C15H14N2O5S.C12H23N/c18-11-7-5-10(6-8-11)9-12(15(19)20)16-23-14-4-2-1-3-13(14)17(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-8,12,16,18H,9H2,(H,19,20);11-13H,1-10H2/t12-;/m0./s1
InChIKey
YDRHRXMLHGDAIL-YDALLXLXSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.OC(=O)[C@H](Cc1ccc(cc1)O)NSc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1)[N+](=O)[O-])SN[C@@H](Cc1ccc(cc1)O)C(=O)O.C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
2.1243174
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.0676507
LogD (pH = 7.4)
-0.10196203
Log P
1.8542321
Molar Refractivity
95.3448
Polarizability
33.035152
Polar Surface Area
115.38
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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