ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4178912

Chemical ID:

4178912

Name [?]:

N-[(5-chloro-2-nitro-phenyl)methyl]-3-fluoro-aniline

SMILES [?]:

c1cc(cc(c1)F)NCc2cc(ccc2[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C13H10ClFN2O2/c14-10-4-5-13(17(18)19)9(6-10)8-16-12-3-1-2-11(15)7-12/h1-7,16H,8H2

InChi Info:

AuxInfo=1/0/N:1,6,2,13,14,11,4,9,10,12,5,3,15,19,7,8,16,17,18/E:(18,19)/CRV:17.5/rA:19nCCCCCCFNCCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s12;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀ClFN₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.78237
Area:	447.81
Solvation:	-7.41287
Coulombic:	-27.7119

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	280.682
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.93
LogP (Chemaxon):	4.01

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