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Chemical ID: 4578432
Chemical ID:
4578432
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)c2c3c(cc(n2)C(=O)OC)c4ccccc4[nH]3
InChi [?]:
InChI=1/C21H18N2O4/c1-25-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)27-3)13-6-4-5-7-15(13)22-20/h4-11,22H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,20,23,24,22,25,5,4,7,14,6,21,13,26,15,3,8,11,12,17,27,16,18,2,9,19/rA:27nCOCCCCCCOCCCCCCNCOOCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;d11s15;s15;d17;s17;s19;s13;s21;d22;s23;d24;d21s25;s12s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.52843 |
Area: | 569.514 |
Solvation: | -5.70942 |
Coulombic: | -52.3389 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 362.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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