Molecule

ID:5566

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₀FN₇O
Molecular Mass
451.5397032
Exact Mass
451.24958684
Charge
0
InChI
InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1
InChIKey
BACSZMCLZIDTIO-IBGZPJMESA-N
Canonic Smiles
CN([C@H]1CCN(C1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)c1cnc(n1C(C)C)C)F)C
Isomeric Smiles
CC(C)n1c(C)ncc1c1nc(Nc2ccc(cc2)C(=O)N2CC[C@@H](C2)N(C)C)ncc1F
Calculated Properties
JChem
Acid pKa
12.757542
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.0791202
LogD (pH = 7.4)
1.0895388
Log P
2.5307186
Molar Refractivity
126.9297
Polarizability
48.578823
Polar Surface Area
79.18
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-3.67
Solubility (Water)
9.62e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation