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Chemical ID: 7215241
Chemical ID:
7215241
Name [?]:
None
SMILES [?]:
CCN(CC)C(=O)c1c(c2c3nc(nn3cnc2s1)c4c(c(nn4C)C)Cl)C
InChi [?]:
InChI=1/C18H20ClN7OS/c1-6-25(7-2)18(27)14-9(3)11-16-21-15(13-12(19)10(4)22-24(13)5)23-26(16)8-20-17(11)28-14/h8H,6-7H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,28,26,25,2,4,16,9,22,10,21,20,8,13,11,18,6,27,17,12,23,14,24,3,15,7,19/E:(1,2)(6,7)/rA:28nCCNCCCOCCCCNCNNCNCSCCCNNCCClC/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;s10;d11;s12;d13;s11s14;s15;d16;d10s17;s8s18;s13;d20;s21;d22;s20s23;s24;s22;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClN7OS |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1262 |
Area: | 587.163 |
Solvation: | -2.55293 |
Coulombic: | -40.1521 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.917 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.97 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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