Molecule

ID:63012

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃
Molecular Mass
199.68056
Exact Mass
199.08762514
Charge
0
InChI
InChI=1S/C9H13N3.ClH/c1-7-4-6-11-9(12-7)8-3-2-5-10-8;/h4,6,8,10H,2-3,5H2,1H3;1H
InChIKey
DQOJUYZBOLPGHC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccnc(n1)C1CCCN1.Cl
Isomeric Smiles
c1(nc(ccn1)C)C1NCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9346081
LogD (pH = 7.4)
-0.19116926
Log P
0.78764355
Molar Refractivity
47.3588
Polarizability
18.462555
Polar Surface Area
37.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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