Chemical ID: 6345653

c1cc(ccc1c2csc(n2)NC(=O)CCCCl)[N+](=O)[O-]
Chemical ID:
6345653
Name [?]:
4-chloro-N-[4-(4-nitrophenyl)thiazol-2-yl]-butanamide
SMILES [?]:
c1cc(ccc1c2csc(n2)NC(=O)CCCCl)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H12ClN3O3S/c14-7-1-2-12(18)16-13-15-11(8-21-13)9-3-5-10(6-4-9)17(19)20/h3-6,8H,1-2,7H2,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:16,15,1,5,2,4,17,8,6,3,7,13,10,18,11,12,19,14,20,21,9/E:(3,4)(5,6)(19,20)/CRV:17.5/rA:21nCCCCCCCCSCNNCOCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;s16;s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12ClN3O3S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:4.83159
Area:536.085
Solvation:-8.57054
Coulombic:-37.2274
Bond Count [?]
All:22
Single:15
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:325.772
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.83
LogP (Chemaxon):3.69

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