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Chemical ID: 7203048
Chemical ID:
7203048
Name [?]:
1-[[4-[(2,3-dioxoindolin-1-yl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]methyl]indoline-2,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)C(=O)N2C[NH+]3CC[NH+](CC3)CN4c5ccccc5C(=O)C4=O
InChi [?]:
InChI=1/C22H20N4O4/c27-19-15-5-1-3-7-17(15)25(21(19)29)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20(28)22(26)30/h1-8H,9-14H2/p+2
InChi Info:
AuxInfo=1/1/N:1,24,2,23,6,25,3,22,14,18,15,17,12,19,5,26,4,21,7,27,9,29,13,16,11,20,8,28,10,30/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)(25,26)(27,28)(29,30)/rA:30nCCCCCCCOCONCN+CCN+CCCNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s9;s11;s12;s13;s14;s15;s16;s13s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;s20s27;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O4+2 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -96.0399 |
Area: | 606.753 |
Solvation: | -111.209 |
Coulombic: | 68.2545 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 406.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.01 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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