hemin

hemin

CAS

16009-13-5

PubChem CID

137262748

SMILES

CC\1=C(/C/2=C/C3=C(C(=C([N-]3)/C=C\4/C(=C(/C(=C/C5=C(C(=C([N-]5)/C=C1\[N-]2)C=C)C)/[N-]4)C=C)C)C)CCC(=O)O)CCC(=O)O.[Fe+5]

分子式

C34H32FeN4O4+

分子量

616.499

精确分子量

616.1767

InChI

InChI=1S/C34H32N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+5/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16?,32-16-;

InChIKey

GLDIYFUNQOTFFT-QPPPNFCJSA-N

LogP

1.6956

TPSA

131