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Chemical ID: 6456901
Chemical ID:
6456901
Name [?]:
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-1,5-dimethyl-4-nitro-pyrazole-3-carboxamide
SMILES [?]:
Cc1c(c(nn1C)C(=O)Nc2c(c3c(s2)CC(CC3)C)C(=O)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H19N5O4S/c1-7-4-5-9-10(6-7)26-16(11(9)14(17)22)18-15(23)12-13(21(24)25)8(2)20(3)19-12/h7H,4-6H2,1-3H3,(H2,17,22)(H,18,23)
InChi Info:
AuxInfo=1/1/N:20,1,7,18,19,16,17,2,13,14,12,4,3,21,8,11,23,10,5,6,24,22,9,25,26,15/E:(24,25)/CRV:21.5/rA:26cCCCCNNCCONCCCCSCCCCCCONN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s4;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s17;s12;d21;s21;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N5O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.64741 |
Area: | 574.148 |
Solvation: | -8.70629 |
Coulombic: | -63.4777 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.419 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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