ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5056798

CC(=O)Oc1ccccc1C(=O)C=Cc2cccc(c2)[N+](=O)[O-]

Chemical ID:

5056798

Name [?]:

[2-[3-(3-nitrophenyl)prop-2-enoyl]phenyl] acetate

SMILES [?]:

CC(=O)Oc1ccccc1C(=O)C=Cc2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H13NO5/c1-12(19)23-17-8-3-2-7-15(17)16(20)10-9-13-5-4-6-14(11-13)18(21)22/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,8,7,17,16,18,9,6,14,13,20,2,15,19,10,11,5,21,3,12,22,23,4/E:(21,22)/CRV:18.5/rA:23nCCOOCCCCCCCOCCCCCCCCN+OO-/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NO₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	4.44049
Area:	500.713
Solvation:	-8.07734
Coulombic:	-39.1343

Bond Count [?]

All:	24
Single:	14
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	311.289
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.4
LogP (Chemaxon):	3.47

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