Molecule

ID:102173

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₀ClN₃O₃S
Molecular Mass
536.0848
Exact Mass
535.16964052
Charge
0
InChI
InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)19-12-14-21-25(16-19)35-26-17-20(32(7-3)8-4)13-15-22(26)27(21)28-23(29(33)34)10-9-11-24(28)30-18-36;/h9-17H,5-8H2,1-4H3;1H
InChIKey
ASPXTKVHMNAXGJ-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1c1c2ccc(=[N+](CC)CC)cc2oc2c1ccc(c2)N(CC)CC)C(=O)O.[Cl-]
Isomeric Smiles
[Cl-].CCN(CC)c1cc2c(cc1)c(c1ccc(=[N+](CC)CC)cc1o2)c1c(cccc1N=C=S)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3203244
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.3395162
LogD (pH = 7.4)
3.36375
Log P
2.8692698
Molar Refractivity
174.983
Polarizability
56.284218
Polar Surface Area
65.14
Rotatable Bonds
7
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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