Chemical ID: 5547482

CN1CCCN(CC1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
Chemical ID:
5547482
Name [?]:
(4-chloro-3-nitro-phenyl)-(4-methyl-1,4-diazepan-1-yl)-methanone
SMILES [?]:
CN1CCCN(CC1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C13H16ClN3O3/c1-15-5-2-6-16(8-7-15)13(18)10-3-4-11(14)12(9-10)17(19)20/h3-4,9H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,12,13,3,5,8,7,16,11,14,15,9,20,2,6,17,10,18,19/E:(19,20)/CRV:17.5/rA:20cCNCCCNCCCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16ClN3O3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:3.53602
Area:462.54
Solvation:-8.02749
Coulombic:-31.8039
Bond Count [?]
All:21
Single:16
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:297.737
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:1.96
LogP (Chemaxon):1.52

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Descriptor Annotations

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