Molecule

ID:33446

General Information
Structure
Molecular Formula
C₇H₁₄ClN₃O₂
Molecular Mass
207.65796
Exact Mass
207.07745438
Charge
0
InChI
InChI=1S/C7H13N3O2.ClH/c1-3-8-4-7-9-6(5-11-2)10-12-7;/h8H,3-5H2,1-2H3;1H
InChIKey
SMPQGAUCXROLMW-UHFFFAOYSA-N
Canonic Smiles
COCc1noc(n1)CNCC.Cl
Isomeric Smiles
n1c(noc1CNCC)COC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4958905
LogD (pH = 7.4)
-0.063130885
Log P
0.116261646
Molar Refractivity
45.0755
Polarizability
16.916162
Polar Surface Area
60.18
Rotatable Bonds
5
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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