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Chemical ID: 6751103
Chemical ID:
6751103
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C=NNC(=O)c2c3c(n[nH]2)-c4ccccc4CC3
InChi [?]:
InChI=1/C21H20N4O3/c1-27-17-10-7-13(11-18(17)28-2)12-22-25-21(26)20-16-9-8-14-5-3-4-6-15(14)19(16)23-24-20/h3-7,10-12H,8-9H2,1-2H3,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,10,24,23,25,22,5,27,28,4,7,11,6,26,21,17,3,8,18,16,14,12,19,20,13,15,2,9/rA:28nCOCCCCCCOCCNNCOCCCNNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s14;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s26;s17s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O3 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.10098 |
Area: | 606.856 |
Solvation: | -7.07042 |
Coulombic: | -43.8094 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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