Molecule

ID:1069

General Information
Structure
Molecular Formula
C₃₇H₄₁N₂O₆+
Molecular Mass
609.73124
Exact Mass
609.29646204
Charge
1
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
InChIKey
JFJZZMVDLULRGK-URLMMPGGSA-O
Canonic Smiles
COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C
Isomeric Smiles
O1c2c3[C@H]([N+](CCc3cc(OC)c2O)(C)C)Cc2cc(Oc3cc4[C@@H](N(CCc4cc3OC)C)Cc3ccc1cc3)c(O)cc2
Calculated Properties
JChem
Acid pKa
8.585149
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.65644765
LogD (pH = 7.4)
2.2013767
Log P
3.144135
Molar Refractivity
187.0636
Polarizability
67.55122
Polar Surface Area
80.62
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.12
LOG S
-6.3
Solubility (Water)
3.23e-04 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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