Chemical ID: 4578432

COc1ccc(cc1OC)c2c3c(cc(n2)C(=O)OC)c4ccccc4[nH]3
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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