Molecule

ID:64973

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₂N₄O₄
Molecular Mass
560.64228
Exact Mass
560.24235552
Charge
0
InChI
InChI=1S/C34H32N4O4/c1-34(2,3)42-23-18-16-22(17-19-23)20-30(32(39)38-31-15-9-8-14-29(31)36-37-38)35-33(40)41-21-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h4-19,28,30H,20-21H2,1-3H3,(H,35,40)/t30-/m0/s1
InChIKey
CTIHIZJNLXMTHT-PMERELPUSA-N
Canonic Smiles
O=C(N[C@H](C(=O)n1nnc2c1cccc2)Cc1ccc(cc1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)Cc1ccc(cc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.731288
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
6.4423685
LogD (pH = 7.4)
6.4423485
Log P
6.442369
Molar Refractivity
160.1496
Polarizability
64.26309
Polar Surface Area
95.34
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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