Chemical ID: 6326630

COc1cc(ccc1NC(=O)c2ccc(cc2)Br)[N+](=O)[O-]
Chemical ID:
6326630
Name [?]:
4-bromo-N-(2-methoxy-4-nitro-phenyl)-benzamide
SMILES [?]:
COc1cc(ccc1NC(=O)c2ccc(cc2)Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11BrN2O4/c1-21-13-8-11(17(19)20)6-7-12(13)16-14(18)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,13,17,14,16,6,7,4,12,15,5,8,3,10,18,9,19,11,20,21,2/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:21nCOCCCCCCNCOCCCCCCBrN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H11BrN2O4
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:4.24014
Area:491.108
Solvation:-8.03757
Coulombic:-40.3412
Bond Count [?]
All:22
Single:14
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:351.152
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.47
LogP (Chemaxon):3.6

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue