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Chemical ID: 4568614
Chemical ID:
4568614
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CNC5=O
InChi [?]:
InChI=1/C20H17N3O2/c24-17-11-21-20(25)16-10-14-13-8-4-5-9-15(13)22-18(14)19(23(16)17)12-6-2-1-3-7-12/h1-9,16,19,22H,10-11H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,3,5,11,14,17,22,4,10,9,15,18,20,8,7,24,23,16,19,21,25/E:(2,3)(6,7)/rA:25cCCCCCCCCCCCCCCCNCCNCOCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s9;s17;s7s18;s19;d20;s20;s22;s18s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.61693 |
Area: | 487.763 |
Solvation: | -3.57715 |
Coulombic: | -50.0221 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 331.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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