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Chemical ID: 7207064
Chemical ID:
7207064
Name [?]:
N-(11-carbamoyl-9-thiabicyclo[6.3.0]undeca-10,12-dien-10-yl)-1,3-dimethyl-pyrazole-4-carboxamide
SMILES [?]:
Cc1c(cn(n1)C)C(=O)Nc2c(c3c(s2)CCCCCC3)C(=O)N
InChi [?]:
InChI=1/C17H22N4O2S/c1-10-12(9-21(2)20-10)16(23)19-17-14(15(18)22)11-7-5-3-4-6-8-13(11)24-17/h9H,3-8H2,1-2H3,(H2,18,22)(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,7,19,18,20,17,21,16,4,2,13,3,14,12,22,8,11,24,10,6,5,23,9,15/rA:24nCCCCNNCCONCCCCSCCCCCCCON/rB:s1;s2;d3;s4;d2s5;s5;s3;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s18;s19;s13s20;s12;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O2S |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74439 |
Area: | 533.643 |
Solvation: | -3.59669 |
Coulombic: | -50.08 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.448 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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