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Chemical ID: 6897989
Chemical ID:
6897989
Name [?]:
2-[7-(2-naphthyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C26H21N3O2S/c1-16-7-11-21(12-8-16)28-24(30)17(2)29-15-27-25-23(26(29)31)22(14-32-25)20-10-9-18-5-3-4-6-19(18)13-20/h3-15,17H,1-2H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,12,28,29,27,30,3,7,25,24,4,6,32,21,14,2,11,26,31,23,5,20,17,9,16,18,15,8,13,10,19,22/E:(7,8)(11,12)/rA:32cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;s26;d27;s28;d29;d26s30;d23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21N3O2S |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8556 |
Area: | 651.384 |
Solvation: | -3.42899 |
Coulombic: | -45.3982 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 439.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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