Molecule

ID:6116

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅BrN₂O₅
Molecular Mass
429.3055
Exact Mass
428.09468391
Charge
0
InChI
InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKey
UPYGSQPRAHMDPD-HNNXBMFYSA-N
Canonic Smiles
COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO
Isomeric Smiles
c1cc(Br)ccc1C[C@@H](C(=O)OC)NC(=O)CCCCCCC(=O)NO
Calculated Properties
JChem
Acid pKa
8.90678
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.603952
LogD (pH = 7.4)
2.590872
Log P
2.6041214
Molar Refractivity
99.8361
Polarizability
39.13903
Polar Surface Area
104.73
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.44
LOG S
-4.74
Solubility (Water)
7.78e-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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