Molecule

ID:79709

General Information
Structure
Molecular Formula
C₂₁H₂₁ClN₂
Molecular Mass
336.85784
Exact Mass
336.13932636
Charge
0
InChI
InChI=1S/C21H21N2.ClH/c1-22-18(13-11-16-7-3-5-9-20(16)22)15-19-14-12-17-8-4-6-10-21(17)23(19)2;/h3-16,20H,1-2H3;1H/q+1;/p-1
InChIKey
XWDSBNNIKMEQHA-UHFFFAOYSA-M
Canonic Smiles
CN1/C(=C\c2ccc3c([n+]2C)cccc3)/C=CC2C1C=CC=C2.[Cl-]
Isomeric Smiles
[n+]1(c(ccc2ccccc12)/C=C/1\N(C2C=CC=CC2C=C1)C)C.[Cl-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.9164838
LogD (pH = 7.4)
-1.0375729
Log P
-0.99950767
Molar Refractivity
102.0449
Polarizability
38.15989
Polar Surface Area
7.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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