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Chemical ID: 7174777
Chemical ID:
7174777
Name [?]:
None
SMILES [?]:
Cn1c2c(cn1)c3nc(nn3cn2)c4ccc(o4)COc5ccc6c(c5)CCC6
InChi [?]:
InChI=1/C21H18N6O2/c1-26-20-17(10-23-26)21-24-19(25-27(21)12-22-20)18-8-7-16(29-18)11-28-15-6-5-13-3-2-4-14(13)9-15/h5-10,12H,2-4,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,29,27,23,22,16,15,26,5,19,12,24,25,21,17,4,14,9,3,7,13,6,8,10,2,11,20,18/rA:29nCNCCCNCNCNNCNCCCCOCOCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s4;d7;s8;d9;s7s10;s11;s3d12;s9;d14;s15;d16;s14s17;s17;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N6O2 |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6755 |
Area: | 608.564 |
Solvation: | -4.53858 |
Coulombic: | -37.7163 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 386.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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