ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6047652

c1ccc2c(c1)-c3ccccc3C2COC(=O)NCCCCC(C(=O)O)NC(=O)OCC4c5ccccc5-c6c4cccc6

Chemical ID:

6047652

Name [?]:

2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

SMILES [?]:

c1ccc2c(c1)-c3ccccc3C2COC(=O)NCCCCC(C(=O)O)NC(=O)OCC4c5ccccc5-c6c4cccc6

InChi [?]:

InChI=1/C36H34N2O6/c39-34(40)33(38-36(42)44-22-32-29-17-7-3-13-25(29)26-14-4-8-18-30(26)32)19-9-10-20-37-35(41)43-21-31-27-15-5-1-11-23(27)24-12-2-6-16-28(24)31/h1-8,11-18,31-33H,9-10,19-22H2,(H,37,41)(H,38,42)(H,39,40)

InChi Info:

AuxInfo=1/1/N:1,9,36,43,2,10,35,42,21,20,6,8,37,44,3,11,34,41,22,19,14,31,5,7,38,39,4,12,33,40,13,32,23,24,16,28,18,27,25,26,17,29,15,30/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(23,24)(25,26)(27,28)(29,30)(39,40)/rA:44cCCCCCCCCCCCCCCOCONCCCCCCOONCOOCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s4s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s23;d24;s24;s23;s27;d28;s28;s30;s31;s32;s33;d34;s35;d36;d33s37;s38;s32s39;d40;s41;d42;d39s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₆H₃₄N₂O₆
All Atoms:	44
Heavy Atoms:	44
Chiral Atoms:	1

ZAP Information [?]

Total:	17.9588
Area:	911.418
Solvation:	-4.82669
Coulombic:	-99.5617

Bond Count [?]

All:	49
Single:	34
Double:	15
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	590.665
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	6.66
LogP (Chemaxon):	6.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value