Chemical ID: 7044376

CC1CCc2c(sc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)C1
Chemical ID:
7044376
Name [?]:
4-chloro-N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
CC1CCc2c(sc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)C1
InChi [?]:
InChI=1/C15H14ClN3O3S/c1-8-2-5-11-13(6-8)23-15(17-11)18-14(20)9-3-4-10(16)12(7-9)19(21)22/h3-4,7-8H,2,5-6H2,1H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,14,15,4,23,18,2,13,16,5,17,6,11,8,22,9,10,19,12,20,21,7/E:(21,22)/CRV:19.5/rA:23cCCCCCCSCNNCOCCCCCCN+OO-ClC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H14ClN3O3S
All Atoms:37
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:4.8153
Area:531.492
Solvation:-8.47201
Coulombic:-36.3792
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:351.809
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.03
LogP (Chemaxon):3.92

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