Molecule

ID:133531

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂N₃O₅P
Molecular Mass
437.469641
Exact Mass
437.20795777
Charge
0
InChI
InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)
InChIKey
CGDDQFMPGMYYQP-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(O)O.CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C
Isomeric Smiles
CC(C)N(CCC(c1ccccc1)(c1ccccn1)C(=O)N)C(C)C.OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
16.190355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.017306102
LogD (pH = 7.4)
0.5726371
Log P
3.4684365
Molar Refractivity
102.3002
Polarizability
40.196716
Polar Surface Area
59.22
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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