Molecule

ID:4867

General Information
Structure
Molecular Formula
C₂₄H₂₉ClN₄O₂S
Molecular Mass
473.03066
Exact Mass
472.16997487
Charge
0
InChI
InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
InChIKey
ZMGCFGGMTCMSDP-QHCPKHFHSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=Cc1c([C@H]2C2CCN(CC2)S(=O)(=O)C)nccc1)N1CCNCC1
Isomeric Smiles
c1nc2c(cc1)C=C(c1c([C@@H]2C2CCN(CC2)S(=O)(=O)C)ccc(c1)Cl)N1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3059875
LogD (pH = 7.4)
-5.2135607E-4
Log P
1.8205063
Molar Refractivity
129.9118
Polarizability
50.436035
Polar Surface Area
65.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.62
LOG S
-4.0
Solubility (Water)
4.72e-02 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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