ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4356512

c1ccc(cc1)COc2ccc(cc2)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])F

Chemical ID:

4356512

Name [?]:

4-benzyloxy-N-(4-fluoro-3-nitro-phenyl)-benzamide

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])F

InChi [?]:

InChI=1/C20H15FN2O4/c21-18-11-8-16(12-19(18)23(25)26)22-20(24)15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,11,13,19,10,14,20,23,7,4,12,18,9,21,22,15,27,17,24,16,25,26,8/E:(2,3)(4,5)(6,7)(9,10)(25,26)/CRV:23.5/rA:27nCCCCCCCOCCCCCCCONCCCCCCN+OO-F/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅FN₂O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	3.62493
Area:	580.914
Solvation:	-10.8979
Coulombic:	-43.7697

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	366.343
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.55
LogP (Chemaxon):	4.72

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