Molecule

ID:85255

General Information
Structure
Molecular Formula
C₁₀H₈ClN₃
Molecular Mass
205.64362
Exact Mass
205.04067495
Charge
0
InChI
InChI=1S/C10H8ClN3/c11-9-6-8(12)10(14-13-9)7-4-2-1-3-5-7/h1-6H,(H2,12,13)
InChIKey
QRBIZMKABNSGMQ-UHFFFAOYSA-N
Canonic Smiles
Clc1nnc(c(c1)N)c1ccccc1
Isomeric Smiles
n1nc(cc(c1c1ccccc1)N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.802135
LogD (pH = 7.4)
1.8041493
Log P
1.804175
Molar Refractivity
59.0951
Polarizability
22.575844
Polar Surface Area
51.8
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
No Data Available
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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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