ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7657097

Chemical ID:

7657097

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)c2nc(on2)CCC(=O)O

InChi [?]:

InChI=1/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,13,14,2,5,10,15,8,9,12,16,17,11/E:(2,3)(4,5)(15,16)/rA:17nCCCCCCCCNCONCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₃
All Atoms:	29
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	8.3164
Area:	429.757
Solvation:	-2.42754
Coulombic:	-37.5238

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.19
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

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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