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Chemical ID: 5637400
Chemical ID:
5637400
Name [?]:
N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
CC1CCc2c(sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C15H15N3O3S/c1-9-5-6-12-13(7-9)22-15(16-12)17-14(19)10-3-2-4-11(8-10)18(20)21/h2-4,8-9H,5-7H2,1H3,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,3,4,22,18,2,13,17,5,6,11,8,9,10,19,12,20,21,7/E:(20,21)/CRV:18.5/rA:22cCCCCCCSCNNCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.44816 |
Area: | 509.102 |
Solvation: | -8.2794 |
Coulombic: | -37.3793 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.41 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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