Molecule

ID:3194

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₃N₅O₈S
Molecular Mass
621.74542
Exact Mass
621.28323436
Charge
0
InChI
InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25-,26+,27-,29-/m1/s1
InChIKey
ZIXIINLBMSXOQV-IOLXHVLYSA-N
Canonic Smiles
NCCCN1CCN(CC1)CCCNC(=O)c1cc(cc(c1)NC(=O)Cc1cccs1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3cccs3)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)CC1
Calculated Properties
JChem
Acid pKa
12.164658
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-6.923197
LogD (pH = 7.4)
-4.7109013
Log P
-1.3504399
Molar Refractivity
162.383
Polarizability
62.842438
Polar Surface Area
190.08
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.89
LOG S
-3.65
Solubility (Water)
1.39e-01 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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