ChemDB: Chemical Search
Download
Chemical ID: 4581112
Chemical ID:
4581112
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)c2c3c(cc(n2)C(=O)OC)c4ccccc4[nH]3)OC
InChi [?]:
InChI=1/C21H18N2O4/c1-25-12-8-9-18(26-2)15(10-12)20-19-14(11-17(23-20)21(24)27-3)13-6-4-5-7-16(13)22-19/h4-11,22H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,18,21,22,20,23,4,5,8,12,3,19,11,7,24,13,6,10,9,15,25,14,16,2,26,17/rA:27nCOCCCCCCCCCCCNCOOCCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s11;s19;d20;s21;d22;d19s23;s10s24;s6;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.7208 |
Area: | 568.754 |
Solvation: | -5.49806 |
Coulombic: | -51.5761 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 362.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.06 |
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 |
---|