Molecule

ID:5145

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄BrN₅O₂
Molecular Mass
458.35156
Exact Mass
457.11133703
Charge
0
InChI
InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKey
MEIJADBULOETOV-KRWDZBQOSA-N
Canonic Smiles
CN(C[C@@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C
Isomeric Smiles
C(Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)[C@H](CN(C)C)O
Calculated Properties
JChem
Acid pKa
13.6266985
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.1551131
LogD (pH = 7.4)
2.8846688
Log P
4.2022214
Molar Refractivity
118.0218
Polarizability
44.77229
Polar Surface Area
82.54
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.83
LOG S
-4.12
Solubility (Water)
3.50e-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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