Molecule

ID:4788

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁FN₆O₂
Molecular Mass
430.5189432
Exact Mass
430.24925248
Charge
0
InChI
InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1
InChIKey
ZPWDKZWKUOYOHA-UKSSEWCLSA-N
Canonic Smiles
F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)[C@@H]1CC[C@H](CC1)c1cccc2n1ncn2)N
Isomeric Smiles
c1c2n(c(cc1)[C@H]1CC[C@H]([C@@H]([C@@H](C(=O)N3C[C@H](CC3)F)N)C(=O)N(C)C)CC1)ncn2
Calculated Properties
JChem
Acid pKa
18.941067
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0540053
LogD (pH = 7.4)
0.5148355
Log P
0.80847335
Molar Refractivity
125.9474
Polarizability
44.012203
Polar Surface Area
96.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.2
LOG S
-3.45
Solubility (Water)
1.52e-01 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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