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Chemical ID: 7039375

c1ccc(cc1)C(=O)C=Cc2cccc(c2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7039375

Name [?]:

[3-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 4-nitrobenzoate

SMILES [?]:

c1ccc(cc1)C(=O)C=Cc2cccc(c2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H15NO5/c24-21(17-6-2-1-3-7-17)14-9-16-5-4-8-20(15-16)28-22(25)18-10-12-19(13-11-18)23(26)27/h1-15H

InChi Info:

AuxInfo=1/0/N:1,2,6,13,12,3,5,14,10,21,25,22,24,9,16,11,4,20,23,15,7,18,26,8,19,27,28,17/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:23.5/rA:28nCCCCCCCOCCCCCCCCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅NO₅
All Atoms:	43
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.97362
Area:	623.42
Solvation:	-8.61189
Coulombic:	-42.4016

Bond Count [?]

All:	30
Single:	17
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	373.358
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.12
LogP (Chemaxon):	5.2

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