Molecule

ID:5979

General Information
Structure
Molecular Formula
C₁₈H₂₄N₆O
Molecular Mass
340.42276
Exact Mass
340.20115942
Charge
0
InChI
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
InChIKey
NZNTWOVDIXCHHS-LSDHHAIUSA-N
Canonic Smiles
N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N
Isomeric Smiles
c1(nc(c(cn1)C(=O)N)Nc1cccc(c1)C)N[C@H]1[C@@H](N)CCCC1
Calculated Properties
JChem
Acid pKa
13.318299
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.49850327
LogD (pH = 7.4)
1.1171312
Log P
3.5172298
Molar Refractivity
99.8146
Polarizability
36.857414
Polar Surface Area
118.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.23
LOG S
-3.92
Solubility (Water)
4.10e-02 g/l
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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