Molecule

ID:64970

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₆N₄O₃
Molecular Mass
454.52034
Exact Mass
454.20049071
Charge
0
InChI
InChI=1S/C27H26N4O3/c1-17(2)15-24(26(32)31-25-14-8-7-13-23(25)29-30-31)28-27(33)34-16-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-14,17,22,24H,15-16H2,1-2H3,(H,28,33)/t24-/m0/s1
InChIKey
ZWFTXRDNFPCOSI-DEOSSOPVSA-N
Canonic Smiles
CC(C[C@@H](C(=O)n1nnc2c1cccc2)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)CC(C)C
Calculated Properties
JChem
Acid pKa
12.512842
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.143864
LogD (pH = 7.4)
5.143861
Log P
5.143864
Molar Refractivity
128.9354
Polarizability
52.145805
Polar Surface Area
86.11
Rotatable Bonds
7
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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