Molecule

ID:3526

General Information
Structure
Molecular Formula
C₁₇H₂₃BrN₄O₈S
Molecular Mass
523.35552
Exact Mass
522.04199672
Charge
0
InChI
InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+,17-/m0/s1
InChIKey
OGZMPQOWGQBWAV-JKDFXYPNSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H](N(c1ccc(cc1)Br)O)O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CS[C@H](O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7704942
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-3.928857
LogD (pH = 7.4)
-5.269546
Log P
-2.0204978
Molar Refractivity
122.9175
Polarizability
44.264263
Polar Surface Area
202.52
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.64
LOG S
-3.02
Solubility (Water)
4.97e-01 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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