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Chemical ID: 4737103
Chemical ID:
4737103
Name [?]:
[4-(5-nitro-2-pyridyl)-1,4-diazepan-1-yl]-phenyl-methanone
SMILES [?]:
c1ccc(cc1)C(=O)N2CCCN(CC2)c3ccc(cn3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H18N4O3/c22-17(14-5-2-1-3-6-14)20-10-4-9-19(11-12-20)16-8-7-15(13-18-16)21(23)24/h1-3,5-8,13H,4,9-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,3,5,18,17,12,10,14,15,20,4,19,16,7,21,13,9,22,8,23,24/E:(2,3)(5,6)(23,24)/CRV:21.5/rA:24nCCCCCCCONCCCNCCCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s9s14;s13;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N4O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.27501 |
Area: | 516.756 |
Solvation: | -7.6439 |
Coulombic: | -42.0776 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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