Chemical ID: 6158663

CC1(Cc2c(sc(n2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C(=O)C1)C
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

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Descriptor Annotations

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