β-Amyloid (1-11)（CAS号：190436-05-6）

OCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O)N)C)CCC(=O)O)Cc1ccccc1)CCCN=C(N)N)Cc1cnc[nH]1)CC(=O)O

InChI

InChI=1S/C56H76N16O22/c1-27(64-47(85)32(57)21-44(80)81)46(84)66-34(13-15-42(76)77)50(88)69-37(18-28-6-3-2-4-7-28)52(90)67-33(8-5-17-61-56(58)59)49(87)70-38(20-30-23-60-26-63-30)53(91)71-39(22-45(82)83)54(92)72-40(25-73)48(86)62-24-41(75)65-36(19-29-9-11-31(74)12-10-29)51(89)68-35(55(93)94)14-16-43(78)79/h2-4,6-7,9-12,23,26-27,32-40,73-74H,5,8,13-22,24-25,57H2,1H3,(H,60,63)(H,62,86)(H,64,85)(H,65,75)(H,66,84)(H,67,90)(H,68,89)(H,69,88)(H,70,87)(H,71,91)(H,72,92)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H4,58,59,61)

InChIKey

AGNCCPVJIGFHDN-UHFFFAOYSA-N

LogP

-7.220700000000002

pKa

3.16±0.10(Predicted)

拓扑极性表面积

637.0599999999997 Ų

氢键供体/受体

24 / 38

复杂度

2720