Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
10669738
|
|
Empirical Formula: |
C25H45N5O13
|
|
Molecular Weight: |
623.6505
|
|
Nominal Mass: |
623
Da
|
|
Average Mass: |
623.6505
Da
|
|
Monoisotopic Mass: |
623.301387
Da
|
|
|
|
Systematic Name: |
acetic acid; 2-amino-3-(4-hydroxyphenyl)propanoic acid; 2-aminopentanedioic acid; 2-aminopropanoic acid; 2,6-diaminohexanoic acid
|
|
SMILES: |
Oc1ccc(CC(N)C(O)=O)cc1.CC(O)=O.OC(=O)CCC(N)C(O)=O.NCCCCC(N)C(O)=O.CC(N)C(O)=O
|
|
InChI: |
InChI=1/C9H11NO3.C6H14N2O2.C5H9NO4.C3H7NO2.C2H4O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;1-2(3)4/h1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2H,4H2,1H3,(H,5,6);1H3,(H,3,4)
|
|
InChIKey: |
FHEAIOHRHQGZPC-UHFFFAOYAK
|
|
LogP: |
|
# of Rule of 5 Violations: |
3
|
|
ACD/LogD (pH 5.5): |
|
ACD/LogD (pH 7.4): |
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
1
|
ACD/KOC (pH 7.4): |
1
|
|
#H bond acceptors: |
18
|
#H bond donors: |
17
|
|
#Freely Rotating Bonds: |
19
|
Polar Surface Area: |
374.13
Å2
|
|
Index of Refraction: |
|
Molar Refractivity: |
cm3
|
|
Molar Volume: |
cm3
|
Polarizability: |
10-24cm3
|
|
Surface Tension: |
dyne/cm
|
Density: |
g/cm3
|
|
Flash Point: |
528.7
°C
|
Enthalpy of Vaporization: |
144.95
kJ/mol
|
|
Boiling Point: |
950.6
°C at 760 mmHg
|
Vapour Pressure: |
0
mmHg at 25°C
|
|