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Chemical ID: 4902678
Chemical ID:
4902678
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(c2=N)Cc5ccccc5Cl
InChi [?]:
InChI=1/C28H24ClN5O3/c1-37-20-11-9-18(10-12-20)13-14-31-27(35)21-16-22-26(32-24-8-4-5-15-33(24)28(22)36)34(25(21)30)17-19-6-2-3-7-23(19)29/h2-12,15-16,30H,13-14,17H2,1H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,33,34,21,22,32,35,20,5,7,4,8,9,10,23,15,30,6,31,3,14,16,36,19,28,17,12,25,37,29,11,18,24,27,13,26,2/E:(9,10)(11,12)/rA:37nCOCCCCCCCCNCOCCCCNCCCCCNCONCNCCCCCCCCl/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;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24ClN5O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5083 |
Area: | 727.946 |
Solvation: | -4.6904 |
Coulombic: | -71.5097 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 513.975 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 5.18 |
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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