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Chemical ID: 6474238
Chemical ID:
6474238
Name [?]:
N-[4-[4-amino-3-cyano-9-(p-tolyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trien-2-yl]phenyl]acetamide
SMILES [?]:
Cc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(cc4)NC(=O)C)C#N)N
InChi [?]:
InChI=1/C22H19N5O2/c1-12-3-5-15(6-4-12)20-19-18(14-7-9-16(10-8-14)25-13(2)28)17(11-23)21(24)29-22(19)27-26-20/h3-10,18H,24H2,1-2H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,3,7,4,6,18,22,19,21,27,2,24,17,5,20,15,16,9,8,14,10,28,29,23,12,11,25,13/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCCCNNOCCCCCCCCCNCOCCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;d14;s9s15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s15;t27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N5O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.89389 |
Area: | 568.415 |
Solvation: | -4.31648 |
Coulombic: | -57.2567 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.419 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.38 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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