ChemDB: Chemical Search
Download
Chemical ID: 5245908
Chemical ID:
5245908
Name [?]:
methyl 5-(4-hydroxy-3-methoxy-phenyl)-7-imino-4-(methoxycarbonylformyl)-2,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,9-triene-3-carboxylate
SMILES [?]:
COc1cc(ccc1O)c2c(c(nc3n2c(=N)[nH]n3)C(=O)OC)C(=O)C(=O)OC
InChi [?]:
InChI=1/C17H15N5O7/c1-27-9-6-7(4-5-8(9)23)12-10(13(24)15(26)29-3)11(14(25)28-2)19-17-21-20-16(18)22(12)17/h4-6,23H,1-3H3,(H2,18,20)
InChi Info:
AuxInfo=1/1/N:1,23,29,6,7,4,5,8,3,11,12,10,24,20,26,16,14,17,13,18,19,15,9,25,21,27,2,22,28/rA:29nCOCCCCCCOCCCNCNCNNNCOOCCOCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;d10;s11;d12;s13;s10s14;s15;w16;s16;d14s18;s12;d20;s20;s22;s11;d24;s24;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.46607 |
Area: | 563.522 |
Solvation: | -6.62198 |
Coulombic: | -106.564 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.88 |
LogP (Chemaxon): | 0.59 |
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 |
---|