ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7331216

c1ccc(cc1)C(=O)OCCOC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4

Chemical ID:

7331216

Name [?]:

None

SMILES [?]:

c1ccc(cc1)C(=O)OCCOC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4

InChi [?]:

InChI=1/C23H22N2O5/c26-21-18-11-10-17(15-19(18)24-20-9-5-2-6-12-25(20)21)23(28)30-14-13-29-22(27)16-7-3-1-4-8-16/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14H2

InChi Info:

AuxInfo=1/0/N:1,28,2,6,29,27,3,5,30,16,17,26,10,11,20,4,15,18,19,22,24,7,13,21,23,25,8,14,9,12/E:(3,4)(7,8)/rA:30nCCCCCCCOOCCOCOCCCCCCNCNCOCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s22;s18s23;d24;s23;s26;s27;s28;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₂O₅
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3878
Area:	640.513
Solvation:	-3.62498
Coulombic:	-62.9725

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.431
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.45
LogP (Chemaxon):	3.07

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