ChemDB: Chemical Search
Download
Chemical ID: 4126142
Chemical ID:
4126142
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(3-hydroxy-4-methoxy-phenyl)methyleneamino]triazole-4-carboxamide
SMILES [?]:
COc1ccc(cc1O)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5
InChi [?]:
InChI=1/C23H23N9O4/c1-35-19-9-8-14(11-18(19)33)12-25-27-23(34)20-17(32(30-26-20)22-21(24)28-36-29-22)13-31-10-4-6-15-5-2-3-7-16(15)31/h2-3,5,7-9,11-12,33H,4,6,10,13H2,1H3,(H2,24,28)(H,27,34)
InChi Info:
AuxInfo=1/1/N:1,35,34,29,36,30,33,5,4,28,7,10,26,6,31,32,16,8,3,15,21,20,13,25,11,19,12,22,24,18,27,17,9,14,2,23/rA:36cCOCCCCCCOCNNCOCCNNNCCNONNCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;s12;d13;s13;d15;s16;s17;s15d18;s17;s20;d21;s22;d20s23;s21;s16;s26;s27;s28;s29;s30;s27s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N9O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.817 |
Area: | 697.022 |
Solvation: | -6.60851 |
Coulombic: | -75.4509 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 489.487 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.05 |
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 |
---|