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Chemical ID: 7215173
Chemical ID:
7215173
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)CCn4c(c(c(n4)C)Cl)C)C
InChi [?]:
InChI=1/C18H19ClN6O2S/c1-5-27-18(26)15-9(2)13-16-21-12(23-25(16)8-20-17(13)28-15)6-7-24-11(4)14(19)10(3)22-24/h8H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,25,27,2,18,19,14,7,23,21,11,8,22,6,9,16,4,26,15,10,24,12,20,13,5,3,17/rA:28nCCOCOCCCCNCNNCNCSCCNCCCNCClCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;s19;s20;d21;s22;s20d23;s23;s22;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN6O2S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0902 |
Area: | 643.184 |
Solvation: | -2.98938 |
Coulombic: | -40.2849 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.901 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.09 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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