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Chemical ID: 5358563
Chemical ID:
5358563
Name [?]:
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-propyl]-3-nitro-benzamide
SMILES [?]:
CCc1nnc(s1)NC(=O)C(C(C)C)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C16H18ClN5O4S/c1-4-12-20-21-16(27-12)19-15(24)13(8(2)3)18-14(23)9-5-6-10(17)11(7-9)22(25)26/h5-8,13H,4H2,1-3H3,(H,18,23)(H,19,21,24)
InChi Info:
AuxInfo=1/1/N:1,13,14,2,19,20,23,12,18,21,22,3,11,16,9,6,27,15,8,4,5,24,17,10,25,26,7/E:(2,3)(25,26)/CRV:22.5/rA:27cCCCNNCSNCOCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;s12;s12;s11;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18ClN5O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.17616 |
Area: | 623.245 |
Solvation: | -9.40495 |
Coulombic: | -56.7149 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.864 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.5 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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