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Chemical ID: 4169814
Chemical ID:
4169814
Name [?]:
4-amino-2-(4-hydroxy-3-methoxy-phenyl)-9-methyl-7-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
Cc1c2c(n(n1)c3ccccc3)OC(=C(C2c4ccc(c(c4)OC)O)C#N)N
InChi [?]:
InChI=1/C21H18N4O3/c1-12-18-19(13-8-9-16(26)17(10-13)27-2)15(11-22)20(23)28-21(18)25(24-12)14-6-4-3-5-7-14/h3-10,19,26H,23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,10,9,11,8,12,18,19,22,26,2,17,7,15,20,21,3,16,14,4,27,28,6,5,25,23,13/E:(4,5)(6,7)/rA:28cCCCCNNCCCCCCOCCCCCCCCCOCOCNN/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s3s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s15;t26;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.54214 |
Area: | 565.271 |
Solvation: | -5.58963 |
Coulombic: | -56.0503 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.393 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.5 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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