ChemDB: Chemical Search
Download
Chemical ID: 6843740
Chemical ID:
6843740
Name [?]:
2-(3-benzyloxyphenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(ncn2)N1)c3cccc(c3)OCc4ccccc4)C(=O)N
InChi [?]:
InChI=1/C20H19N5O2/c1-13-17(19(21)26)18(25-20(24-13)22-12-23-25)15-8-5-9-16(10-15)27-11-14-6-3-2-4-7-14/h2-10,12,17-18H,1,11H2,(H2,21,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,13,20,24,12,14,16,18,8,2,19,11,15,3,4,25,6,27,7,9,10,5,26,17/E:(3,4)(6,7)/rA:27cCCCCNCNCNNCCCCCCOCCCCCCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N5O2 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.48058 |
Area: | 565.278 |
Solvation: | -4.65137 |
Coulombic: | -57.3372 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.397 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.44 |
LogP (Chemaxon): | 1.86 |
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 |
---|