Molecule
ID:106180
General Information
Molecular Formula
C₃₀H₃₇N₇O₇S
Molecular Mass
639.72248
Exact Mass
639.24751756
Charge
0
InChI
InChI=1S/C30H37N7O7S/c1-18-7-10-21(11-8-18)45(42,43)34-17-26(38)37-14-4-6-24(37)29(41)36-28(40)23(5-3-13-33-30(31)32)35-20-9-12-22-19(2)15-27(39)44-25(22)16-20/h7-12,15-16,23-24,34-35H,3-6,13-14,17H2,1-2H3,(H4,31,32,33)(H,36,40,41)
InChIKey
PZPDSUNEHIMSSV-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCC(C(=O)NC(=O)C1CCCN1C(=O)CNS(=O)(=O)c1ccc(cc1)C)Nc1ccc2c(c1)oc(=O)cc2C
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(=O)C(CCCNC(=N)N)Nc1ccc2c(C)cc(=O)oc2c1
Calculated Properties
JChem
Acid pKa
10.328086
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-1.7870779
LogD (pH = 7.4)
-1.7236079
Log P
0.12920082
Molar Refractivity
177.998
Polarizability
64.13179
Polar Surface Area
212.88
Rotatable Bonds
11
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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