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Chemical ID: 6215877
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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