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Chemical ID: 6158663
Chemical ID:
6158663
Name [?]:
N-(5,5-dimethyl-7-oxo-4,6-dihydrobenzothiazol-2-yl)-3,5-dinitro-benzamide
SMILES [?]:
CC1(Cc2c(sc(n2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C(=O)C1)C
InChi [?]:
InChI=1/C16H14N4O6S/c1-16(2)6-11-13(12(21)7-16)27-15(17-11)18-14(22)8-3-9(19(23)24)5-10(4-8)20(25)26/h3-5H,6-7H2,1-2H3,(H,17,18,22)
InChi Info:
AuxInfo=1/1/N:1,27,13,17,15,3,26,12,14,16,4,24,5,10,7,2,8,9,21,18,25,11,22,23,19,20,6/E:(1,2)(3,4)(9,10)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:27nCCCCCSCNNCOCCCCCCN+OO-N+OO-COCC/rB:s1;s2;s3;d4;s5;s6;s4d7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s14;d21;s21;s5;d24;s2s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4O6S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.64857 |
Area: | 580.917 |
Solvation: | -16.1715 |
Coulombic: | -48.7618 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.0 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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