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Chemical ID: 5294485
Chemical ID:
5294485
Name [?]:
None
SMILES [?]:
CC(=NOCc1nc2c3c(ncn2n1)Oc4cc(ccc4C3c5ccc(cc5)OC)O)c6ccc(cc6)OC
InChi [?]:
InChI=1/C29H25N5O5/c1-17(18-4-9-21(36-2)10-5-18)33-38-15-25-31-28-27-26(19-6-11-22(37-3)12-7-19)23-13-8-20(35)14-24(23)39-29(27)30-16-34(28)32-25/h4-14,16,26,35H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,39,30,33,37,24,28,19,34,36,25,27,20,17,5,12,2,32,23,18,35,26,21,16,6,22,9,8,10,11,7,14,3,13,31,38,29,4,15/E:(4,5)(6,7)(9,10)(11,12)/rA:39cCCNOCCNCCCNCNNOCCCCCCCCCCCCCOCOCCCCCCOC/rB:s1;w2;s3;s4;s5;s6;d7;s8;d9;s10;d11;s8s12;d6s13;s10;s15;s16;d17;s18;d19;d16s20;s9s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s18;s2;s32;d33;s34;d35;d32s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25N5O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1692 |
Area: | 746.449 |
Solvation: | -7.49202 |
Coulombic: | -60.1945 |
Bond Count [?]
All: | 44 |
Single: | 30 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 523.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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