Molecule

ID:47754

General Information
Structure
Molecular Formula
C₁₄H₂₁ClN₂
Molecular Mass
252.78294
Exact Mass
252.13932636
Charge
0
InChI
InChI=1S/C14H21ClN2/c1-2-17(12-6-4-3-5-7-12)14-9-8-11(16)10-13(14)15/h8-10,12H,2-7,16H2,1H3
InChIKey
IZQFYUNQOKROSK-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1Cl)N)C1CCCCC1
Isomeric Smiles
c1(N(C2CCCCC2)CC)c(cc(cc1)N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.792616
LogD (pH = 7.4)
4.0088897
Log P
4.012487
Molar Refractivity
75.7546
Polarizability
28.477158
Polar Surface Area
29.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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