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Chemical ID: 7186957
Chemical ID:
7186957
Name [?]:
2-(4-chlorobenzoyl)amino-N-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazole-1-carboxamide
SMILES [?]:
c1ccc(cc1)NC(=O)N2C3CCCCC3[NH+]=C2NC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H21ClN4O2/c22-15-12-10-14(11-13-15)19(27)25-20-24-17-8-4-5-9-18(17)26(20)21(28)23-16-6-2-1-3-7-16/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,23,28)(H,24,25,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,14,13,3,5,15,12,23,27,24,26,22,25,4,16,11,20,18,8,28,7,17,19,10,21,9/E:(2,3)(6,7)(10,11)(12,13)/rA:28cCCCCCCNCONCCCCCCN+CNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s16;s10d17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN4O2+ |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -15.4409 |
Area: | 596.535 |
Solvation: | -30.3542 |
Coulombic: | -46.9972 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.878 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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