Chemical ID: 4303600

Cc1cc(c2c(c1)sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C
Chemical ID:
4303600
Name [?]:
N-(4,6-dimethylbenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
Cc1cc(c2c(c1)sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H13N3O3S/c1-9-6-10(2)14-13(7-9)23-16(17-14)18-15(20)11-4-3-5-12(8-11)19(21)22/h3-8H,1-2H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,23,16,15,17,3,7,19,2,4,14,18,6,5,12,9,10,11,20,13,21,22,8/E:(21,22)/CRV:19.5/rA:23nCCCCCCCSCNNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13N3O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:5.11285
Area:522.051
Solvation:-7.93843
Coulombic:-38.8821
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:327.359
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.33
LogP (Chemaxon):5.03

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