Molecule

ID:6359

General Information
Structure
Molecular Formula
C₁₄H₂₁N₃O
Molecular Mass
247.33604
Exact Mass
247.16846231
Charge
0
InChI
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
InChIKey
IYOZTVGMEWJPKR-IJLUTSLNSA-N
Canonic Smiles
C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N
Isomeric Smiles
O=C([C@H]1CC[C@@H](CC1)[C@@H](C)N)Nc1ccncc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.41
LogD (pH = 5.5)
-2.01
Log P
1.34
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
10.45
Polar Surface Area
68.01
Polarizability
27.82
Molar Refractivity
72.44
LOG S
-1.87
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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