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Chemical ID: 6717346
Chemical ID:
6717346
Name [?]:
3-[(4-methoxyphenyl)methylcarbamoylmethyl]-1H-indole-2-carboxylate
SMILES [?]:
COc1ccc(cc1)CNC(=O)Cc2c3ccccc3[nH]c2C(=O)[O-]
InChi [?]:
InChI=1/C19H18N2O4/c1-25-13-8-6-12(7-9-13)11-20-17(22)10-15-14-4-2-3-5-16(14)21-18(15)19(23)24/h2-9,21H,10-11H2,1H3,(H,20,22)(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,5,7,4,8,13,9,6,3,15,14,20,11,22,23,10,21,12,24,25,2/E:(6,7)(8,9)(23,24)/rA:25nCOCCCCCCCNCOCCCCCCCCNCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;d14s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N2O4- |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.4891 |
Area: | 553.5 |
Solvation: | -44.3266 |
Coulombic: | -41.8681 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 337.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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