ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7712375

Chemical ID:

7712375

Name [?]:

None

SMILES [?]:

COc1ccccc1NC(=O)C=CC(=O)OC

InChi [?]:

InChI=1/C12H13NO4/c1-16-10-6-4-3-5-9(10)13-11(14)7-8-12(15)17-2/h3-8H,1-2H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,17,6,5,7,4,12,13,8,3,10,14,9,11,15,2,16/rA:17nCOCCCCCCNCOCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃NO₄
All Atoms:	30
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	7.18267
Area:	435.117
Solvation:	-3.69524
Coulombic:	-47.4951

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.18
LogP (Chemaxon):	None

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