Molecule

ID:105747

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉ClN₃O₄P
Molecular Mass
417.867321
Exact Mass
417.15842073
Charge
0
InChI
InChI=1S/C18H26ClN3.H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H3,1,2,3,4)
InChIKey
AEUAEICGCMSYCQ-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(O)O.CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC
Isomeric Smiles
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(=O)(O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7626644
LogD (pH = 7.4)
0.87859994
Log P
3.933881
Molar Refractivity
96.423
Polarizability
38.081703
Polar Surface Area
28.16
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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