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Chemical ID: 4889096
Chemical ID:
4889096
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(c2=N)Cc5ccccc5
InChi [?]:
InChI=1/C29H27N5O4/c1-37-23-12-11-19(16-24(23)38-2)13-14-31-28(35)21-17-22-27(32-25-10-6-7-15-33(25)29(22)36)34(26(21)30)18-20-8-4-3-5-9-20/h3-12,15-17,30H,13-14,18H2,1-2H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,10,36,35,37,23,24,34,38,22,5,4,11,12,25,7,17,32,6,33,16,18,3,8,21,30,19,14,27,31,13,20,26,29,15,28,2,9/E:(4,5)(8,9)/rA:38nCOCCCCCCOCCCNCOCCCCNCCCCCNCONCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;d16;s17;d18;s19;d20;s21;d22;s23;d24;s21s25;s18s26;d27;s19;s16s29;w30;s29;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N5O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.011 |
Area: | 754.24 |
Solvation: | -6.84499 |
Coulombic: | -77.6704 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 509.556 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 4.41 |
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.
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