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Chemical ID: 4109176
Chemical ID:
4109176
Name [?]:
None
SMILES [?]:
COc1cccc(c1)C=NNC(=O)c2c3c([nH]n2)-c4ccccc4CC3
InChi [?]:
InChI=1/C20H18N4O2/c1-26-15-7-4-5-13(11-15)12-21-24-20(25)19-17-10-9-14-6-2-3-8-16(14)18(17)22-23-19/h2-8,11-12H,9-10H2,1H3,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,22,21,5,6,23,4,20,25,26,8,9,7,24,3,19,15,16,14,12,10,17,18,11,13,2/rA:26nCOCCCCCCCNNCOCCCNNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;d12;s12;s14;d15;s16;d14s17;s16;s19;d20;s21;d22;d19s23;s24;s15s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N4O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61015 |
Area: | 551.292 |
Solvation: | -4.17215 |
Coulombic: | -38.6979 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.58 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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