Molecule

ID:2018

General Information
Structure
Molecular Formula
C₃₄H₃₆N₅O₂+
Molecular Mass
546.68194
Exact Mass
546.28690042
Charge
1
InChI
InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChIKey
UFKJQTGPBFWMGT-UHFFFAOYSA-O
Canonic Smiles
O=C(c1cc2c(n1Cc1cccc(c1)C(=N)N)ccc(c2)OCc1ccccc1)NCc1ccc(cc1)[N+](C)(C)C
Isomeric Smiles
C[N+](C)(C)c1ccc(CNC(=O)c2cc3c(ccc(OCc4ccccc4)c3)n2Cc2cccc(c2)C(=N)N)cc1
Calculated Properties
JChem
Acid pKa
14.7336035
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1294222
LogD (pH = 7.4)
-1.1205343
Log P
1.2859222
Molar Refractivity
187.4886
Polarizability
63.970966
Polar Surface Area
93.13
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.21
LOG S
-6.46
Solubility (Water)
2.00e-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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