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Chemical ID: 4797846
Chemical ID:
4797846
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2c3c(=O)c4ccccc4oc3C(=O)N2CC=C
InChi [?]:
InChI=1/C22H19NO5/c1-4-11-23-19(13-9-10-16(26-2)17(12-13)27-3)18-20(24)14-7-5-6-8-15(14)28-21(18)22(23)25/h4-10,12,19H,1,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:28,1,10,27,17,18,16,19,5,4,26,7,6,15,20,3,8,12,11,13,22,23,25,14,24,2,9,21/rA:28cCOCCCCCCOCCCCOCCCCCCOCCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19NO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.98106 |
Area: | 575.749 |
Solvation: | -6.41266 |
Coulombic: | -50.4008 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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