Molecule

ID:2779

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₇N₃O₇S
Molecular Mass
631.73848
Exact Mass
631.23522154
Charge
0
InChI
InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31+,32+,33+/m0/s1
InChIKey
CGBDAHCDSVOMCF-LDLFXXLYSA-N
Canonic Smiles
CNC(=O)c1cccc(c1)CN1[C@H](COc2ccccc2)[C@@H](O)[C@@H]([C@@H](N(S1(=O)=O)Cc1ccccc1)COc1ccccc1)O
Isomeric Smiles
CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
Calculated Properties
JChem
Acid pKa
13.121606
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
3.4021013
LogD (pH = 7.4)
3.4021006
Log P
3.4021015
Molar Refractivity
170.0295
Polarizability
67.223595
Polar Surface Area
128.64
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.68
LOG S
-4.3
Solubility (Water)
3.19e-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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