Chemical ID: 4570156

COc1ccc(cc1)CCn2c(=N)c(cc3c2nc4ccccn4c3=O)C(=O)NCCc5ccccc5
Chemical ID:
4570156
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CCn2c(=N)c(cc3c2nc4ccccn4c3=O)C(=O)NCCc5ccccc5
InChi [?]:
InChI=1/C29H27N5O3/c1-37-22-12-10-21(11-13-22)15-18-34-26(30)23(28(35)31-16-14-20-7-3-2-4-8-20)19-24-27(34)32-25-9-5-6-17-33(25)29(24)36/h2-13,17,19,30H,14-16,18H2,1H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,35,34,36,21,22,33,37,20,5,7,4,8,31,9,30,23,10,15,32,6,3,14,16,19,12,17,27,25,13,29,18,24,11,28,26,2/E:(3,4)(7,8)(10,11)(12,13)/rA:37nCOCCCCCCCCNCNCCCCNCCCCCNCOCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;w12;s12;d14;s15;s11d16;s17;d18;s19;d20;s21;d22;s19s23;s16s24;d25;s14;d27;s27;s29;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H27N5O3
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:14.241
Area:755.482
Solvation:-4.64607
Coulombic:-71.6387
Bond Count [?]
All:41
Single:27
Double:14
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:493.557
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.53
LogP (Chemaxon):4.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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