Chemical ID: 4579307

COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCCO)c4ccccc4[nH]3)OC
Chemical ID:
4579307
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCCO)c4ccccc4[nH]3)OC
InChi [?]:
InChI=1/C22H21N3O4/c1-28-13-7-8-19(29-2)16(11-13)21-20-15(14-5-3-4-6-17(14)24-20)12-18(25-21)22(27)23-9-10-26/h3-8,11-12,24,26H,9-10H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,29,23,24,22,25,4,5,18,19,8,12,3,21,11,7,26,13,6,10,9,15,17,27,14,20,16,2,28/rA:29nCOCCCCCCCCCCCNCONCCOCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;s11;s21;d22;s23;d24;d21s25;s10s26;s6;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21N3O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.04062
Area:611.497
Solvation:-6.24679
Coulombic:-70.2997
Bond Count [?]
All:32
Single:22
Double:10
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:391.42
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.92
LogP (Chemaxon):2.96

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Descriptor Annotations

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