Molecule

ID:125557

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄
Molecular Mass
200.23978
Exact Mass
200.1061964
Charge
0
InChI
InChI=1S/C11H12N4/c12-2-8-1-10(5-13-3-8)15-7-9-4-14-6-11(9)15/h1,3,5,9,11,14H,4,6-7H2/t9-,11-/m0/s1
InChIKey
GPXAWLDGWSBLKM-ONGXEEELSA-N
Canonic Smiles
N#Cc1cncc(c1)N1C[C@H]2[C@@H]1CNC2
Isomeric Smiles
N#Cc1cc(cnc1)N1[C@H]2CNC[C@H]2C1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.1058965
LogD (pH = 7.4)
-2.6510801
Log P
0.12581305
Molar Refractivity
57.0653
Polarizability
21.67695
Polar Surface Area
51.95
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
References
Bioactivity
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