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Chemical ID: 5650244
Chemical ID:
5650244
Name [?]:
N-benzothiazol-2-yl-5-chloro-2-nitro-benzamide
SMILES [?]:
c1ccc2c(c1)nc(s2)NC(=O)c3cc(ccc3[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C14H8ClN3O3S/c15-8-5-6-11(18(20)21)9(7-8)13(19)17-14-16-10-3-1-2-4-12(10)22-14/h1-7H,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,17,14,15,13,5,18,4,11,8,22,7,10,19,12,20,21,9/E:(20,21)/CRV:18.5/rA:22nCCCCCCNCSNCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8ClN3O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.13226 |
Area: | 498.449 |
Solvation: | -9.32896 |
Coulombic: | -35.8398 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.75 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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