ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5619424

Chemical ID:

5619424

Name [?]:

None

SMILES [?]:

CC(=C1C2CC(NC1=O)(Oc3c2cc(cc3)Br)C)O

InChi [?]:

InChI=1/C14H14BrNO3/c1-7(17)12-10-6-14(2,16-13(12)18)19-11-4-3-8(15)5-9(10)11/h3-5,10,17H,6H2,1-2H3,(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,18,15,16,13,5,2,14,12,4,11,3,8,6,17,7,19,9,10/rA:19cCCCCCCNCOOCCCCCCBrCO/rB:s1;w2;s3;s4;s5;s6;s3s7;d8;s6;s10;s4s11;d12;s13;d14;d11s15;s14;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄BrNO₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	6.41989
Area:	421.536
Solvation:	-4.11852
Coulombic:	-43.0601

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	0
Chiral:	1
Rigid Segments:	1

Chemical Properties

Molecular Weight:	324.17
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.61
LogP (Chemaxon):	1.59

Name Annotations

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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