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Chemical ID: 4489063
Chemical ID:
4489063
Name [?]:
N-(4-chlorobenzothiazol-2-yl)-4-nitro-benzamide
SMILES [?]:
c1cc2c(c(c1)Cl)nc(s2)NC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8ClN3O3S/c15-10-2-1-3-11-12(10)16-14(22-11)17-13(19)8-4-6-9(7-5-8)18(20)21/h1-7H,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,6,2,15,19,16,18,14,17,5,3,4,12,9,7,8,11,20,13,21,22,10/E:(4,5)(6,7)(20,21)/CRV:18.5/rA:22nCCCCCCClNCSNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8ClN3O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.99586 |
Area: | 516.159 |
Solvation: | -7.90812 |
Coulombic: | -39.7023 |
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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