Molecule

ID:5159

General Information
Structure
Molecular Formula
C₂₀H₃₀ClF₂N₇O
Molecular Mass
457.9483064
Exact Mass
457.21684274
Charge
0
InChI
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1
InChIKey
MQHPMJMCBRFLML-BCXHYRKLSA-N
Canonic Smiles
N[C@H]1CC[C@@H]([C@H](N1)C)CNCCN1C(=CN=C([C@H]1O)NCC(c1ccccn1)(F)F)Cl
Isomeric Smiles
c1nc(ccc1)C(CNC1=NC=C(N([C@@H]1O)CCNC[C@H]1CC[C@H](N)N[C@@H]1C)Cl)(F)F
Calculated Properties
JChem
Acid pKa
12.143117
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-5.018653
LogD (pH = 7.4)
-2.1208448
Log P
0.949109
Molar Refractivity
124.7709
Polarizability
44.880333
Polar Surface Area
110.83
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.85
LOG S
-3.77
Solubility (Water)
7.80e-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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