ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4567946

Cc1c(ccc2c1oc(=O)c3c2CCC3)OCC(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O

Chemical ID:

4567946

Name [?]:

None

SMILES [?]:

Cc1c(ccc2c1oc(=O)c3c2CCC3)OCC(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O

InChi [?]:

InChI=1/C26H24N2O6/c1-14-22(10-9-18-17-6-4-7-19(17)26(32)34-24(14)18)33-13-23(29)28-21(25(30)31)11-15-12-27-20-8-3-2-5-16(15)20/h2-3,5,8-10,12,21,27H,4,6-7,11,13H2,1H3,(H,28,29)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,29,30,14,28,13,15,31,5,4,22,24,17,2,23,27,12,6,11,26,21,3,18,7,32,9,25,20,19,33,34,10,16,8/E:(30,31)/rA:34cCCCCCCCOCOCCCCCOCCONCCCCNCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s11s14;s3;s16;s17;d18;s18;s20;s21;s22;d23;s24;s25;s23s26;d27;s28;d29;d26s30;s21;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2365
Area:	690.961
Solvation:	-7.03751
Coulombic:	-84.0131

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	460.479
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.03
LogP (Chemaxon):	4.24

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