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Chemical ID: 7307023
Chemical ID:
7307023
Name [?]:
N-[1-[(2-bromobenzoyl)aminocarbamoyl]-2-(1H-indol-3-yl)ethyl]acetamide
SMILES [?]:
CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NNC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C20H19BrN4O3/c1-12(26)23-18(10-13-11-22-17-9-5-3-6-14(13)17)20(28)25-24-19(27)15-7-2-4-8-16(15)21/h2-9,11,18,22H,10H2,1H3,(H,23,26)(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,24,13,25,14,12,23,26,15,6,8,2,7,11,22,27,10,5,20,16,28,9,4,19,18,3,21,17/rA:28cCCONCCCCNCCCCCCCONNCOCCCCCCBr/rB:s1;d2;s2;s4;s5;s6;d7;s8;s9;s7s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN4O3 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1609 |
Area: | 606.05 |
Solvation: | -4.99037 |
Coulombic: | -67.1905 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.294 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.32 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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