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Chemical ID: 5283649
Chemical ID:
5283649
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(c2=N)Cc5cccnc5
InChi [?]:
InChI=1/C27H24N6O3/c1-36-20-9-7-18(8-10-20)11-13-30-26(34)21-15-22-25(31-23-6-2-3-14-32(23)27(22)35)33(24(21)28)17-19-5-4-12-29-16-19/h2-10,12,14-16,28H,11,13,17H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,21,22,33,32,20,5,7,4,8,9,34,10,23,15,36,30,6,31,3,14,16,19,28,17,12,25,29,35,11,18,24,27,13,26,2/E:(7,8)(9,10)/rA:36nCOCCCCCCCCNCOCCCCNCCCCCNCONCNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;d14;s15;d16;s17;d18;s19;d20;s21;d22;s19s23;s16s24;d25;s17;s14s27;w28;s27;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N6O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6738 |
Area: | 715.999 |
Solvation: | -5.22612 |
Coulombic: | -74.3916 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 480.518 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.12 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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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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