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Chemical ID: 7277955
Chemical ID:
7277955
Name [?]:
N-[(5-chloro-2-methoxy-phenyl)carbamoylmethyl]-N-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxamide
SMILES [?]:
CN(CC(=O)Nc1cc(ccc1OC)Cl)C(=O)c2cn3ccccc3n2
InChi [?]:
InChI=1/C18H17ClN4O3/c1-22(18(25)14-10-23-8-4-3-5-16(23)20-14)11-17(24)21-13-9-12(19)6-7-15(13)26-2/h3-10H,11H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,14,23,22,24,10,11,21,8,19,3,9,7,18,12,25,4,16,15,26,6,2,20,5,17,13/rA:26nCNCCONCCCCCCOCClCOCCNCCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s9;s2;d16;s16;d18;s19;s20;d21;s22;d23;s20s24;s18d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN4O3 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5714 |
Area: | 562.814 |
Solvation: | -4.49895 |
Coulombic: | -57.3843 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.805 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.83 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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