Molecule
ID:130447
General Information
Molecular Formula
C₃₈H₄₄N₂O₆++
Molecular Mass
624.76576
Exact Mass
624.31993714
Charge
2
InChI
InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m0/s1
InChIKey
PXXYOLIWFSWZNP-XZWHSSHBSA-P
Canonic Smiles
COc1cc2CC[N+]([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)(C)C
Isomeric Smiles
Oc1ccc2cc1Oc1cc3[C@H](Cc4ccc(Oc5c6[C@@H](C2)[N+](C)(C)CCc6cc(OC)c5O)cc4)[N+](C)(C)CCc3cc1OC
Calculated Properties
JChem
Acid pKa
6.4543443
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.76457894
LogD (pH = 7.4)
0.1753835
Log P
-2.1381986
Molar Refractivity
202.9772
Polarizability
69.318504
Polar Surface Area
77.38
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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