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Chemical ID: 3965807
Chemical ID:
3965807
Name [?]:
[4-(dimethylcarbamoylmethoxycarbonylmethyl)phenyl] 4-guanidinobenzoate
SMILES [?]:
CN(C)C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c2ccc(cc2)NC(=N)N
InChi [?]:
InChI=1/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,12,16,21,25,22,24,13,15,10,6,11,20,23,14,4,8,18,27,28,29,26,2,5,9,19,7,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22)/rA:29nCNCCOCOCOCCCCCCCOCOCCCCCCNCNN/rB:s1;s2;s2;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;w27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9511 |
Area: | 659.606 |
Solvation: | -5.53906 |
Coulombic: | -92.6695 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 398.413 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 1.95 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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