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Chemical ID: 4807180
Chemical ID:
4807180
Name [?]:
3-(4-azepan-1-yl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-3-yl)-2-cyano-N-(2-furylmethyl)prop-2-enamide
SMILES [?]:
c1ccn2c(c1)nc(c(c2=O)C=C(C#N)C(=O)NCc3ccco3)N4CCCCCC4
InChi [?]:
InChI=1/C23H23N5O3/c24-15-17(22(29)25-16-18-8-7-13-31-18)14-19-21(27-10-4-1-2-5-11-27)26-20-9-3-6-12-28(20)23(19)30/h3,6-9,12-14H,1-2,4-5,10-11,16H2,(H,25,29)
InChi Info:
AuxInfo=1/1/N:28,29,1,27,30,2,22,21,6,26,31,3,23,12,14,19,13,20,9,5,8,16,10,15,18,7,25,4,17,11,24/E:(1,2)(4,5)(10,11)/rA:31nCCCNCCNCCCOCCCNCONCCCCCONCCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;s4s9;d10;s9;w12;s13;t14;s13;d16;s16;s18;s19;d20;s21;d22;s20s23;s8;s25;s26;s27;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N5O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8118 |
Area: | 629.122 |
Solvation: | -3.91627 |
Coulombic: | -60.6153 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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