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Chemical ID: 3855606
Chemical ID:
3855606
Name [?]:
9-methyl-2-phenyl-6-(pyrrolidin-1-ylcarbonylmethyl)-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien-5-one
SMILES [?]:
Cc1cc2c(s1)N(C(=O)CN=C2c3ccccc3)CC(=O)N4CCCC4
InChi [?]:
InChI=1/C20H21N3O2S/c1-14-11-16-19(15-7-3-2-4-8-15)21-12-17(24)23(20(16)26-14)13-18(25)22-9-5-6-10-22/h2-4,7-8,11H,5-6,9-10,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,24,25,14,18,23,26,3,10,19,2,13,4,8,20,12,5,11,22,7,9,21,6/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCSNCOCNCCCCCCCCCONCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s4d11;s12;s13;d14;s15;d16;d13s17;s7;s19;d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3621 |
Area: | 562.059 |
Solvation: | -3.68939 |
Coulombic: | -39.4886 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 367.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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