Molecule

ID:130849

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃
Molecular Mass
315.41154
Exact Mass
315.17354769
Charge
0
InChI
InChI=1S/C21H21N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,21H,2,22-23H2,1H3
InChIKey
XYJODUBPWNZLML-UHFFFAOYSA-N
Canonic Smiles
CCN1C(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2
Isomeric Smiles
CCN1c2cc(ccc2c2ccc(cc2C1c1ccccc1)N)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8771515
LogD (pH = 7.4)
3.961764
Log P
3.9629385
Molar Refractivity
102.6096
Polarizability
39.195328
Polar Surface Area
55.28
Rotatable Bonds
2
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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