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Chemical ID: 4565099
Chemical ID:
4565099
Name [?]:
None
SMILES [?]:
COc1cc(c(cc1OC)OC)C2c3c(c4ccccc4[nH]3)CC(N2)C(=O)O
InChi [?]:
InChI=1/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:12,1,10,18,19,17,20,23,4,7,16,15,5,21,24,6,3,8,14,13,26,22,25,27,28,11,2,9/E:(24,25)/rA:28cCOCCCCCCOCOCCCCCCCCCCNCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s15;s23;s13s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.4195 |
Area: | 573.077 |
Solvation: | -6.90743 |
Coulombic: | -67.9867 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.0 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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