ChemDB: Chemical Search
Download
Chemical ID: 4576553
Chemical ID:
4576553
Name [?]:
None
SMILES [?]:
Cc1ccccc1C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)C(C)c6ccccc6
InChi [?]:
InChI=1/C29H27N3O2/c1-18-10-6-7-13-21(18)28-27-23(22-14-8-9-15-24(22)30-27)16-25-29(34)31(17-26(33)32(25)28)19(2)20-11-4-3-5-12-20/h3-15,19,25,28,30H,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,32,31,33,4,5,13,14,3,30,34,6,12,15,18,23,2,27,29,7,11,10,16,19,21,9,8,25,17,24,20,22,26/E:(4,5)(11,12)/rA:34cCCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s10;s18;s8s19;s20;d21;s21;s23;s19s24;d25;s24;s27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.113 |
Area: | 634.493 |
Solvation: | -3.74928 |
Coulombic: | -47.8086 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 449.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.62 |
LogP (Chemaxon): | 4.96 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|