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Chemical ID: 4773860
Chemical ID:
4773860
Name [?]:
2-pent-4-enyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
C=CCCCN1c2ccccc2C(=NCC1=O)c3ccccc3
InChi [?]:
InChI=1/C20H20N2O/c1-2-3-9-14-22-18-13-8-7-12-17(18)20(21-15-19(22)23)16-10-5-4-6-11-16/h2,4-8,10-13H,1,3,9,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,3,21,20,22,10,9,4,19,23,11,8,5,15,18,12,7,16,13,14,6,17/E:(5,6)(10,11)/rA:23nCCCCCNCCCCCCCNCCOCCCCCC/rB:d1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;d13;s14;s6s15;d16;s13;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5654 |
Area: | 516.373 |
Solvation: | -2.3439 |
Coulombic: | -26.8218 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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