Molecule

ID:48348

General Information
Structure
Molecular Formula
C₉H₁₄ClN₃
Molecular Mass
199.68056
Exact Mass
199.08762514
Charge
0
InChI
InChI=1S/C9H14ClN3/c1-3-4-5-13(2)9-6-8(10)11-7-12-9/h6-7H,3-5H2,1-2H3
InChIKey
NXDRFPYPPUYHEG-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc(Cl)ncn1)CCCC
Isomeric Smiles
c1(cc(ncn1)Cl)N(CCCC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8993273
LogD (pH = 7.4)
2.9003446
Log P
2.9003577
Molar Refractivity
57.2041
Polarizability
20.825956
Polar Surface Area
29.02
Rotatable Bonds
4
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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