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Chemical ID: 6948675
Chemical ID:
6948675
Name [?]:
N-(5-chloro-6-methyl-benzothiazol-2-yl)-2-nitro-benzamide
SMILES [?]:
Cc1cc2c(cc1Cl)nc(s2)NC(=O)c3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C15H10ClN3O3S/c1-8-6-13-11(7-10(8)16)17-15(23-13)18-14(20)9-4-2-3-5-12(9)19(21)22/h2-7H,1H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,3,6,2,15,7,5,20,4,13,10,8,9,12,21,14,22,23,11/E:(21,22)/CRV:19.5/rA:23nCCCCCCCClNCSNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s4s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10ClN3O3S |
All Atoms: | 33 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.49391 |
Area: | 522.28 |
Solvation: | -9.56309 |
Coulombic: | -36.0095 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.777 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.52 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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