ACROMELIC ACID A

/static/temp/default.svg Search structure
Keyword(s): Human Neurotoxin
Molecule Category Free-form
UNII MDU5184Y3C
EPA CompTox DTXSID70897146

Structure

InChI Key CWXNEBSQRIECMV-PJKMHFRUSA-N
Smiles OC(=O)C[C@@H]1[C@H](NC[C@@H]1C1=CC=C(NC1=O)C(O)=O)C(O)=O
InChI
InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2O7
Molecular Weight 310.08
AlogP -0.28
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 157.05
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 86630-09-3
NORMAN SUSDAT
FDA SRS MDU5184Y3C
CONTENTS