Molecule

ID:1604

General Information
Structure
Molecular Formula
C₂₄H₂₇N₃O₇S
Molecular Mass
501.55208
Exact Mass
501.15697122
Charge
0
InChI
InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1
InChIKey
JNNIZILNBMPOAC-XHIHJMKYSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@H]1[C@H](O)c2ccccc2c2c1cccc2)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)c2ccccc2c2ccccc12)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8015238
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-4.0401974
LogD (pH = 7.4)
-5.485661
Log P
-2.2499523
Molar Refractivity
127.8774
Polarizability
51.32983
Polar Surface Area
179.05
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.31
LOG S
-4.21
Solubility (Water)
3.10e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation