Molecule

ID:121979

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₁N₅O₄S
Molecular Mass
521.63114
Exact Mass
521.2096755
Charge
0
InChI
InChI=1S/C27H31N5O4S/c1-5-17-10-6-8-12-20(17)29-23(33)16-37-26-32-31-24(35-26)22(30-25(34)36-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,34)/t22-/m0/s1
InChIKey
KXYDQYFULDQFLV-QFIPXVFZSA-N
Canonic Smiles
CCc1ccccc1NC(=O)CSc1nnc(o1)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(oc(nn1)SCC(=O)Nc1c(CC)cccc1)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.866682
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.840979
LogD (pH = 7.4)
4.8409777
Log P
4.840979
Molar Refractivity
146.2403
Polarizability
56.18927
Polar Surface Area
122.14
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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