Molecule

ID:3220

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃FN₄O₂
Molecular Mass
382.4313232
Exact Mass
382.18050422
Charge
0
InChI
InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m1/s1
InChIKey
CMCDWLMEDRBWIR-PIGZYNQJSA-N
Canonic Smiles
C[C@@H]1CCCC[C@H]1Oc1cccc(c1[O-])c1[nH]c2c(n1)cc(c(c2)F)C(=[NH2+])N
Isomeric Smiles
C[C@@H]1CCCC[C@H]1Oc1cccc(c1[O-])c1[nH]c2cc(F)c(cc2n1)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
8.965326
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2280362
LogD (pH = 7.4)
3.4584627
Log P
4.0839696
Molar Refractivity
136.6657
Polarizability
41.408302
Polar Surface Area
109.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-5.3
Solubility (Water)
2.17e-03 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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