ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7661928

Chemical ID:

7661928

Name [?]:

None

SMILES [?]:

COc1ccccc1C(=O)Nc2cccc(c2)O

InChi [?]:

InChI=1/C14H13NO3/c1-18-13-8-3-2-7-12(13)14(17)15-10-5-4-6-11(16)9-10/h2-9,16H,1H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,6,5,14,13,15,7,4,17,12,16,8,3,9,11,18,10,2/rA:18nCOCCCCCCCONCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃NO₃
All Atoms:	31
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	6.0285
Area:	424.765
Solvation:	-4.59064
Coulombic:	-44.3119

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.5
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