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Chemical ID: 7215174
Chemical ID:
7215174
Name [?]:
None
SMILES [?]:
Cc1c2c3nc(nn3cnc2sc1C(=O)OC)c4ccc(o4)Cn5cccn5
InChi [?]:
InChI=1/C18H14N6O3S/c1-10-13-16-21-15(12-5-4-11(27-12)8-23-7-3-6-20-23)22-24(16)9-19-17(13)28-14(10)18(25)26-2/h3-7,9H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,26,20,19,27,25,23,9,2,21,18,3,13,6,4,11,14,10,28,5,7,24,8,15,16,22,12/rA:28nCCCCNCNNCNCSCCOOCCCCCOCNCCCN/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;d9;d3s10;s11;d2s12;s13;d14;s14;s16;s6;d18;s19;d20;s18s21;s21;s23;s24;d25;s26;s24d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N6O3S |
All Atoms: | 42 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4474 |
Area: | 597.725 |
Solvation: | -4.49572 |
Coulombic: | -47.9754 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.24 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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