Molecule

ID:6177

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁BrN₄O
Molecular Mass
437.33234
Exact Mass
436.08987331
Charge
0
InChI
InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
InChIKey
VLPMRZSKJUTRBQ-IBGZPJMESA-N
Canonic Smiles
N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
Isomeric Smiles
n1c(C)c2c(ccc(c3cc(cnc3)OC[C@H](Cc3ccc(cc3)Br)N)c2)[nH]1
Calculated Properties
JChem
Acid pKa
14.173015
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.75324166
LogD (pH = 7.4)
1.8883145
Log P
3.7442298
Molar Refractivity
114.7175
Polarizability
46.33663
Polar Surface Area
76.82
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.16
LOG S
-5.3
Solubility (Water)
2.18e-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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