ChemDB: Chemical Search
Download
Chemical ID: 7214735
Chemical ID:
7214735
Name [?]:
4-amino-2-(3,4-dimethoxyphenyl)-7,9-diphenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
COc1ccc(cc1OC)C2c3c(nn(c3OC(=C2C#N)N)c4ccccc4)c5ccccc5
InChi [?]:
InChI=1/C27H22N4O3/c1-32-21-14-13-18(15-22(21)33-2)23-20(16-28)26(29)34-27-24(23)25(17-9-5-3-6-10-17)30-31(27)19-11-7-4-8-12-19/h3-15,23H,29H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,32,26,31,33,25,27,30,34,24,28,5,4,7,20,29,6,23,19,3,8,11,12,13,18,16,21,22,14,15,2,9,17/E:(5,6)(7,8)(9,10)(11,12)/rA:34cCOCCCCCCOCCCCNNCOCCCNNCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s14;d12s15;s16;s17;s11d18;s19;t20;s18;s15;s23;d24;s25;d26;d23s27;s13;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N4O3 |
All Atoms: | 56 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.09615 |
Area: | 630.555 |
Solvation: | -6.66773 |
Coulombic: | -49.0835 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 450.489 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.71 |
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 |
---|