Molecule

ID:5768

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇F₂N₅O₂
Molecular Mass
349.3352864
Exact Mass
349.13503125
Charge
0
InChI
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
InChIKey
KOMNQBZWMCFDTQ-VIFPVBQESA-N
Canonic Smiles
O=C(c1n[nH]cc1NC(=O)c1c(F)cccc1F)N[C@H]1CCCNC1
Isomeric Smiles
C1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CN1
Calculated Properties
JChem
Acid pKa
9.079448
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.3057708
LogD (pH = 7.4)
-0.20978758
Log P
1.0808858
Molar Refractivity
89.2504
Polarizability
32.112095
Polar Surface Area
98.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.4
LOG S
-3.66
Solubility (Water)
7.61e-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
Molecule Details
References
Bioactivity
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