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Chemical ID: 4570156
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
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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