Molecule

ID:64972

General Information
Structure
MolImage
Molecular Formula
C₄₅H₃₇N₅O₄
Molecular Mass
711.80638
Exact Mass
711.28455469
Charge
0
InChI
InChI=1S/C45H37N5O4/c51-42(47-45(31-16-4-1-5-17-31,32-18-6-2-7-19-32)33-20-8-3-9-21-33)29-28-40(43(52)50-41-27-15-14-26-39(41)48-49-50)46-44(53)54-30-38-36-24-12-10-22-34(36)35-23-11-13-25-37(35)38/h1-27,38,40H,28-30H2,(H,46,53)(H,47,51)/t40-/m0/s1
InChIKey
ZLCVVUWNCORIMN-FAIXQHPJSA-N
Canonic Smiles
O=C(N[C@H](C(=O)n1nnc2c1cccc2)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.960504
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
8.1102915
LogD (pH = 7.4)
8.110281
Log P
8.110292
Molar Refractivity
207.8213
Polarizability
82.16832
Polar Surface Area
115.21
Rotatable Bonds
12
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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