Molecule

ID:77594

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrN₂S
Molecular Mass
326.27512
Exact Mass
325.03740659
Charge
0
InChI
InChI=1S/C14H18N2S.BrH/c1-9(2)8-11-4-6-12(7-5-11)13-10(3)17-14(15)16-13;/h4-7,9H,8H2,1-3H3,(H2,15,16);1H
InChIKey
FHIHQEJBDJPDTF-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)c1nc(sc1C)[NH2+])C.[Br-]
Isomeric Smiles
n1c(sc(c1c1ccc(cc1)CC(C)C)C)[NH2+].[Br-]
Calculated Properties
JChem
Acid pKa
17.669619
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.8037963
LogD (pH = 7.4)
4.8551784
Log P
4.855877
Molar Refractivity
84.2832
Polarizability
29.597872
Polar Surface Area
40.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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