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Chemical ID: 7174348
Chemical ID:
7174348
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)OCc2cccc(c2)c3nc4c5cnn(c5ncn4n3)C
InChi [?]:
InChI=1/C23H22N6O/c1-15(2)17-7-9-19(10-8-17)30-13-16-5-4-6-18(11-16)21-26-23-20-12-25-28(3)22(20)24-14-29(23)27-21/h4-12,14-15H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,14,13,15,5,9,6,8,17,22,11,27,2,12,4,16,7,21,18,25,20,26,23,19,29,24,28,10/E:(1,2)(7,8)(9,10)/rA:30nCCCCCCCCCOCCCCCCCCNCCCNNCNCNNC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;d19;s20;s21;d22;s23;d21s24;s25;d26;s20s27;d18s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N6O |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3891 |
Area: | 643.574 |
Solvation: | -3.70022 |
Coulombic: | -31.9879 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.92 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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