Chemical ID: 4579677

COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCc4cccnc4)c5ccccc5[nH]3)OC
Chemical ID:
4579677
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCc4cccnc4)c5ccccc5[nH]3)OC
InChi [?]:
InChI=1/C26H22N4O3/c1-32-17-9-10-23(33-2)20(12-17)25-24-19(18-7-3-4-8-21(18)29-24)13-22(30-25)26(31)28-15-16-6-5-11-27-14-16/h3-14,29H,15H2,1-2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,33,27,28,21,20,26,29,4,5,22,8,12,24,18,19,3,25,11,7,30,13,6,10,9,15,23,17,31,14,16,2,32/rA:33nCOCCCCCCCCCCCNCONCCCCCNCCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s11;s25;d26;s27;d28;d25s29;s10s30;s6;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H22N4O3
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:11.0903
Area:670.553
Solvation:-5.67353
Coulombic:-58.9934
Bond Count [?]
All:37
Single:24
Double:13
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:438.478
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.09
LogP (Chemaxon):3.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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