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Chemical ID: 6158187
Chemical ID:
6158187
Name [?]:
3-(2-methylpropanoylamino)-N-(6-nitrobenzothiazol-2-yl)-benzamide
SMILES [?]:
CC(C)C(=O)Nc1cccc(c1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H16N4O4S/c1-10(2)16(23)19-12-5-3-4-11(8-12)17(24)21-18-20-14-7-6-13(22(25)26)9-15(14)27-18/h3-10H,1-2H3,(H,19,23)(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,3,9,10,8,20,19,12,22,2,11,7,21,18,23,4,13,16,6,17,15,25,5,14,26,27,24/E:(1,2)(25,26)/CRV:22.5/rA:27nCCCCONCCCCCCCONCNCCCCCCSN+OO-/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.89132 |
Area: | 606.499 |
Solvation: | -9.27115 |
Coulombic: | -57.0563 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.47 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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