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Chemical ID: 6743258
Chemical ID:
6743258
Name [?]:
2-[2-[[5-[(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)methyl]-2-furyl]carbonylamino]benzoimidazol-1-yl]ethyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c3ccc(o3)Cn4c(c(c(n4)[N+](=O)[O-])Cl)C
InChi [?]:
InChI=1/C23H26ClN7O4/c1-4-28(5-2)12-13-29-18-9-7-6-8-17(18)25-23(29)26-22(32)19-11-10-16(35-19)14-30-15(3)20(24)21(27-30)31(33)34/h6-11H,4-5,12-14H2,1-3H3,(H,25,26,32)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,35,2,4,12,11,13,10,22,21,6,7,25,27,23,14,9,20,28,29,18,16,34,15,17,30,3,8,26,31,19,32,33,24/E:(1,2)(4,5)(33,34)/CRV:31.5/rA:35nCCN+CCCCNCCCCCCNCNCOCCCCOCNCCCNN+OO-ClC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s8d15;s16;s17;d18;s18;d20;s21;d22;s20s23;s23;s25;s26;d27;s28;s26d29;s29;d31;s31;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27ClN7O4+ |
All Atoms: | 62 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.3311 |
Area: | 751.905 |
Solvation: | -37.1287 |
Coulombic: | -34.3331 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 500.958 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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