Chemical ID: 6948286

CCC(C)c1ccccc1NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
6948286
Name [?]:
3,5-dinitro-N-(2-sec-butylphenyl)-benzamide
SMILES [?]:
CCC(C)c1ccccc1NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C17H17N3O5/c1-3-11(2)15-6-4-5-7-16(15)18-17(21)12-8-13(19(22)23)10-14(9-12)20(24)25/h4-11H,3H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,4,2,7,8,6,9,15,19,17,3,14,16,18,5,10,12,11,23,20,13,24,25,21,22/E:(8,9)(13,14)(19,20)(22,23,24,25)/CRV:19.5,20.5/rA:25cCCCCCCCCCCNCOCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s16;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N3O5
All Atoms:42
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:-0.558453
Area:560.611
Solvation:-14.5737
Coulombic:-38.5883
Bond Count [?]
All:26
Single:17
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:343.334
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.29
LogP (Chemaxon):3.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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