Molecule

ID:39558

General Information
Structure
Molecular Formula
C₄₁H₃₅N₃O₄
Molecular Mass
633.7343
Exact Mass
633.26275662
Charge
0
InChI
InChI=1S/C41H35N3O4/c1-43(40(47)48-27-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)38(39(45)46)25-32-26-44(28-42-32)41(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,26,28,37-38H,25,27H2,1H3,(H,45,46)/t38-/m1/s1
InChIKey
JWVLJHMKVOZWMC-KXQOOQHDSA-N
Canonic Smiles
O=C(N([C@@H](C(=O)O)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1n(cnc1C[C@@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5966184
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.8786764
LogD (pH = 7.4)
5.7688975
Log P
6.9367247
Molar Refractivity
186.4167
Polarizability
72.82323
Polar Surface Area
84.66
Rotatable Bonds
11
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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