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Chemical ID: 6752443
Chemical ID:
6752443
Name [?]:
4-amino-2-(4-diethylaminophenyl)-9-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-carbonitrile
SMILES [?]:
CCN(CC)c1ccc(cc1)C2c3c([nH]nc3OC(=C2C#N)N)c4ccccc4
InChi [?]:
InChI=1/C23H23N5O/c1-3-28(4-2)17-12-10-15(11-13-17)19-18(14-24)22(25)29-23-20(19)21(26-27-23)16-8-6-5-7-9-16/h5-13,19H,3-4,25H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,27,26,28,25,29,8,10,7,11,21,9,24,6,20,12,13,14,19,17,22,23,15,16,3,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:29cCCNCCCCCCCCCCCNNCOCCCNNCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;s13d16;s17;s18;s12d19;s20;t21;s19;s14;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N5O |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7446 |
Area: | 565.726 |
Solvation: | -3.39859 |
Coulombic: | -46.0357 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.462 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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