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Chemical ID: 4957881
Chemical ID:
4957881
Name [?]:
N-[4-acetamido-2,5-bis(2-methylaziridin-1-yl)-3,6-dioxo-1-cyclohexa-1,4-dienyl]acetamide
SMILES [?]:
CC1CN1C2=C(C(=O)C(=C(C2=O)NC(=O)C)N3CC3C)NC(=O)C
InChi [?]:
InChI=1/C16H20N4O4/c1-7-5-19(7)13-11(17-9(3)21)16(24)14(20-6-8(20)2)12(15(13)23)18-10(4)22/h7-8H,5-6H2,1-4H3,(H,17,21)(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,20,24,16,3,18,2,19,22,14,6,10,5,9,11,7,21,13,4,17,23,15,12,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/rA:24cCCCNCCCOCCCONCOCNCCCNCOC/rB:s1;s2;s2s3;s4;d5;s6;d7;s7;d9;s5s10;d11;s10;s13;d14;s14;s9;s17;s17s18;s19;s6;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.90595 |
Area: | 524.739 |
Solvation: | -6.21253 |
Coulombic: | -65.8574 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.355 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.36 |
LogP (Chemaxon): | -1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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