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Chemical ID: 6216361
Chemical ID:
6216361
Name [?]:
4-cyano-N-[4-(3-nitrophenyl)thiazol-2-yl]-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])c2csc(n2)NC(=O)c3ccc(cc3)C#N
InChi [?]:
InChI=1/C17H10N4O3S/c18-9-11-4-6-12(7-5-11)16(22)20-17-19-15(10-25-17)13-2-1-3-14(8-13)21(23)24/h1-8,10H,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,22,19,23,4,24,11,21,18,3,5,10,16,13,25,14,15,7,17,8,9,12/E:(4,5)(6,7)(23,24)/CRV:21.5/rA:25nCCCCCCN+OO-CCSCNNCOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10N4O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.09506 |
Area: | 572.029 |
Solvation: | -8.20568 |
Coulombic: | -42.929 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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