ChemDB: Chemical Search
Download
Chemical ID: 5258771
Chemical ID:
5258771
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5cc(ccc5c4)C)O
InChi [?]:
InChI=1/C21H18N2O4/c1-3-21(26)15-8-17-18-13(7-12-5-4-11(2)6-16(12)22-18)9-23(17)19(24)14(15)10-27-20(21)25/h4-8,26H,3,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,22,23,20,25,5,15,11,21,24,16,10,4,19,6,17,8,13,3,18,7,9,14,27,12/rA:27cCCCCCCNCOCCOCOCCCNCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;s7;d8;d4s8;s10;s11;s3s12;d13;s7;s15;s6s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.51684 |
Area: | 536.183 |
Solvation: | -3.88774 |
Coulombic: | -59.3664 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 362.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.88 |
LogP (Chemaxon): | 2.56 |
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 |
---|