Molecule

ID:5418

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇N₅O₃
Molecular Mass
445.51358
Exact Mass
445.21138975
Charge
0
InChI
InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1
InChIKey
GUYYFMCFEPDDFL-OAQYLSRUSA-N
Canonic Smiles
OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1
Isomeric Smiles
c1n(cnc1C(=O)N)[C@@H](CO)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.539275
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.3811269
LogD (pH = 7.4)
2.3852913
Log P
2.385345
Molar Refractivity
127.7019
Polarizability
48.916645
Polar Surface Area
115.17
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.88
LOG S
-4.14
Solubility (Water)
3.20e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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