ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5859818

Cc1ccc(cc1[N+](=O)[O-])C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)F

Chemical ID:

5859818

Name [?]:

4-fluoro-N-[2-methyl-1-[(4-methyl-3-nitro-phenyl)methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)F

InChi [?]:

InChI=1/C20H21FN4O4/c1-12(2)18(23-19(26)15-6-8-16(21)9-7-15)20(27)24-22-11-14-5-4-13(3)17(10-14)25(28)29/h4-12,18H,1-3H3,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:18,19,1,3,4,24,28,25,27,6,11,17,2,5,23,26,7,16,21,14,29,12,20,13,8,22,15,9,10/E:(1,2)(6,7)(8,9)(28,29)/CRV:25.5/rA:29cCCCCCCCN+OO-CNNCOCCCCNCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;w11;s12;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁FN₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	5.32434
Area:	613.65
Solvation:	-10.0169
Coulombic:	-57.0208

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	400.404
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.5
LogP (Chemaxon):	4.14

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