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Chemical ID: 5311892
Chemical ID:
5311892
Name [?]:
None
SMILES [?]:
CC(C(=O)OC)Sc1nc2c(c3ccccc3n2Cc4ccccc4)nn1
InChi [?]:
InChI=1/C20H18N4O2S/c1-13(19(25)26-2)27-20-21-18-17(22-23-20)15-10-6-7-11-16(15)24(18)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,23,22,24,14,15,21,25,13,16,19,2,20,12,17,11,10,3,8,9,26,27,18,4,5,7/E:(4,5)(8,9)/rA:27cCCCOOCSCNCCCCCCCCNCCCCCCCNN/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;s11;s12;d13;s14;d15;d12s16;s10s17;s18;s19;s20;d21;s22;d23;d20s24;d11;d8s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9103 |
Area: | 583.078 |
Solvation: | -2.6666 |
Coulombic: | -39.7834 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.449 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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