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Chemical ID: 4181109
Chemical ID:
4181109
Name [?]:
2-(2-benzamido-3-benzo[1,3]dioxol-5-yl-prop-2-enoyl)aminopropanoic acid
SMILES [?]:
CC(C(=O)O)NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C20H18N2O6/c1-12(20(25)26)21-19(24)15(22-18(23)14-5-3-2-4-6-14)9-13-7-8-16-17(10-13)28-11-27-16/h2-10,12H,11H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,12,13,10,16,18,2,11,23,9,14,15,21,7,3,6,20,22,8,4,5,19,17/E:(3,4)(5,6)(25,26)/rA:28cCCCOONCOCCCCCCCCOCONCOCCCCCC/rB:s1;s2;d3;s3;s2;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.00041 |
Area: | 571.466 |
Solvation: | -5.28623 |
Coulombic: | -87.743 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.367 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.66 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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