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Chemical ID: 4850161
Chemical ID:
4850161
Name [?]:
None
SMILES [?]:
Cc1ccc(o1)C2=NN3C(C2)c4ccccc4OC3c5ccc(c(c5)OC)OC
InChi [?]:
InChI=1/C23H22N2O4/c1-14-8-10-20(28-14)17-13-18-16-6-4-5-7-19(16)29-23(25(18)24-17)15-9-11-21(26-2)22(12-15)27-3/h4-12,18,23H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,14,15,13,16,3,21,4,22,25,11,2,20,12,7,10,17,5,23,24,19,8,9,28,26,6,18/rA:29cCCCCCOCNNCCCCCCCCOCCCCCCCOCOC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s9;s7s10;s10;s12;d13;s14;d15;d12s16;s17;s9s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.20595 |
Area: | 600.459 |
Solvation: | -6.80553 |
Coulombic: | -35.8627 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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