Molecule

ID:136248

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂NP
Molecular Mass
331.390541
Exact Mass
331.14898634
Charge
0
InChI
InChI=1S/C22H22NP/c23-20-15-7-9-17-10-8-16-21(22(17)20)24(18-11-3-1-4-12-18)19-13-5-2-6-14-19/h1-6,8,10-14,16,20H,7,9,15,23H2/t20-/m1/s1
InChIKey
KTWOFTBMHDQUEE-HXUWFJFHSA-N
Canonic Smiles
N[C@@H]1CCCc2c1c(ccc2)P(c1ccccc1)c1ccccc1
Isomeric Smiles
c1ccc(cc1)P(c1ccccc1)c1cccc2c1[C@@H](CCC2)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7778989
LogD (pH = 7.4)
3.161592
Log P
5.0687
Molar Refractivity
102.2781
Polarizability
40.41284
Polar Surface Area
26.02
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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