ChemDB: Chemical Search
Download
Chemical ID: 7080157
Chemical ID:
7080157
Name [?]:
None
SMILES [?]:
CC(C)CCOc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN(C)C)Cl
InChi [?]:
InChI=1/C27H31ClN2O4/c1-17(2)11-14-33-20-8-5-7-18(15-20)24-23-25(31)21-16-19(28)9-10-22(21)34-26(23)27(32)30(24)13-6-12-29(3)4/h5,7-10,15-17,24H,6,11-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,32,33,9,29,10,8,20,21,4,30,28,5,12,18,2,11,19,7,17,22,14,13,15,24,25,34,31,27,16,26,6,23/E:(1,2)(3,4)/rA:34cCCCCCOCCCCCCCCCOCCCCCCOCCONCCCNCCCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;s30;s31;s31;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31ClN2O4 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9111 |
Area: | 752.464 |
Solvation: | -4.90055 |
Coulombic: | -48.1982 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 482.999 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.49 |
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 |
---|