ChemDB: Chemical Search
Download
Chemical ID: 4702119
Chemical ID:
4702119
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3c4ccccc4C2C5C3C(=O)N(C5=O)OCc6ccc(cc6)Cl
InChi [?]:
InChI=1/C25H18ClNO3/c26-15-11-9-14(10-12-15)13-30-27-24(28)22-20-16-5-1-2-6-17(16)21(23(22)25(27)29)19-8-4-3-7-18(19)20/h1-12,20-23H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,10,11,6,3,9,12,25,29,26,28,23,24,27,5,4,8,13,7,14,16,15,17,20,30,19,18,21,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17,18,19)(20,21)(22,23)(24,25)(28,29)/rA:30cCCCCCCCCCCCCCCCCCONCOOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s14;s7s15;s16;d17;s17;s15s19;d20;s19;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18ClNO3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1429 |
Area: | 615.643 |
Solvation: | -4.24815 |
Coulombic: | -27.0465 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 415.868 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 5.09 |
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 |
---|