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Chemical ID: 7156601
Chemical ID:
7156601
Name [?]:
2-methyl-N-(4-methyl-2-oxo-8-propyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-pyrazole-3-carboxamide
SMILES [?]:
CCCc1cc2c(s1)nc(n(c2=O)NC(=O)c3ccnn3C)C
InChi [?]:
InChI=1/C15H17N5O2S/c1-4-5-10-8-11-14(23-10)17-9(2)20(15(11)22)18-13(21)12-6-7-16-19(12)3/h6-8H,4-5H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,23,22,2,3,18,19,5,10,4,6,17,15,7,12,20,9,14,21,11,16,13,8/rA:23nCCCCCCCSNCNCONCOCCCNNCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;d9;s10;s6s11;d12;s11;s14;d15;s15;d17;s18;d19;s17s20;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N5O2S |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37646 |
Area: | 532.185 |
Solvation: | -3.92818 |
Coulombic: | -41.1234 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.46 |
LogP (Chemaxon): | 0.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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