Molecule

ID:1830

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₇N₉O₁₃
Molecular Mass
731.66728
Exact Mass
731.25108229
Charge
0
InChI
InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1
InChIKey
ZLOMJLIQXBKNHU-FCGDIQPGSA-N
Canonic Smiles
O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N
Isomeric Smiles
Nc1nc2c(N(C=O)[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CN2)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
2.338142
H Acceptors
17
H Donor
11
LogD (pH = 5.5)
-11.927065
LogD (pH = 7.4)
-17.131554
Log P
-5.5962934
Molar Refractivity
182.8376
Polarizability
65.498886
Polar Surface Area
348.35
Rotatable Bonds
19
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.81
LOG S
-3.3
Solubility (Water)
3.68e-01 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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