ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7529400

Cc1ccc(cc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])NCc3ccccc3)Cl

Chemical ID:

7529400

Name [?]:

4-benzylamino-N-(5-chloro-2-methyl-phenyl)-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])NCc3ccccc3)Cl

InChi [?]:

InChI=1/C21H18ClN3O3/c1-14-7-9-17(22)12-19(14)24-21(26)16-8-10-18(20(11-16)25(27)28)23-13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,25,24,26,23,27,3,12,4,13,16,6,21,2,22,11,5,14,7,15,9,28,20,8,17,10,18,19/E:(3,4)(5,6)(27,28)/CRV:25.5/rA:28nCCCCCCCNCOCCCCCCN+OO-NCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s20;s21;s22;d23;s24;d25;d22s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈ClN₃O₃
All Atoms:	46
Heavy Atoms:	28
Chiral Atoms:	None

ZAP Information [?]

Total:	7.46953
Area:	626.174
Solvation:	-8.18482
Coulombic:	-47.1963

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.61
LogP (Chemaxon):	None

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