Molecule

ID:133007

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₆ClN₃O₃S
Molecular Mass
508.03164
Exact Mass
507.13834039
Charge
0
InChI
InChI=1S/C27H25N3O3S.ClH/c31-19-7-6-15-10-20-27(32)11-17-16-2-1-3-18(28-13-34)22(16)29-23(17)25-26(27,21(15)24(19)33-25)8-9-30(20)12-14-4-5-14;/h1-3,6-7,14,20,25,29,31-32H,4-5,8-12H2;1H/t20-,25+,26+,27-;/m1./s1
InChIKey
SYDXFYIGIIAPLB-OKRPGNDBSA-N
Canonic Smiles
S=C=Nc1cccc2c1[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)CC2CC2)ccc1O)O.Cl
Isomeric Smiles
c1cc2c3c([nH]c2c(c1)N=C=S)[C@H]1[C@@]24CCN([C@H]([C@@]2(C3)O)Cc2c4c(c(cc2)O)O1)CC1CC1.Cl
Calculated Properties
JChem
Acid pKa
10.12893
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.2978246
LogD (pH = 7.4)
3.0158577
Log P
4.0909734
Molar Refractivity
134.8445
Polarizability
52.469334
Polar Surface Area
81.08
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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