Chemical ID: 6215877

c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2nc3c(s2)CCCC3)Cl
Chemical ID:
6215877
Name [?]:
2-chloro-5-nitro-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)benzamide
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2nc3c(s2)CCCC3)Cl
InChi [?]:
InChI=1/C14H12ClN3O3S/c15-10-6-5-8(18(20)21)7-9(10)13(19)17-14-16-11-3-1-2-4-12(11)22-14/h5-7H,1-4H2,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:20,19,21,18,1,2,5,6,4,3,15,16,10,13,22,14,12,7,11,8,9,17/E:(20,21)/CRV:18.5/rA:22nCCCCCCN+OO-CONCNCCSCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s12;d13;s14;d15;s13s16;s16;s18;s19;s15s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12ClN3O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:4.04264
Area:515.214
Solvation:-8.83771
Coulombic:-35.3262
Bond Count [?]
All:24
Single:17
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:337.782
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.52
LogP (Chemaxon):3.59

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Descriptor Annotations

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