Chemical ID: 6456374

CC(C)C(C(=O)NN=Cc1cc(ccc1O)[N+](=O)[O-])NC(=O)c2ccc(cc2)Br
Chemical ID:
6456374
Name [?]:
4-bromo-N-[1-[(2-hydroxy-5-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1cc(ccc1O)[N+](=O)[O-])NC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C19H19BrN4O5/c1-11(2)17(22-18(26)12-3-5-14(20)6-4-12)19(27)23-21-10-13-9-15(24(28)29)7-8-16(13)25/h3-11,17,25H,1-2H3,(H,22,26)(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,24,28,25,27,13,14,11,9,2,23,10,26,12,15,4,21,5,29,8,20,7,17,16,22,6,18,19/E:(1,2)(3,4)(5,6)(28,29)/CRV:24.5/rA:29cCCCCCONNCCCCCCCON+OO-NCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s12;d17;s17;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19BrN4O5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:6.42839
Area:628.432
Solvation:-9.28241
Coulombic:-69.0844
Bond Count [?]
All:30
Single:20
Double:10
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:463.282
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:4.51
LogP (Chemaxon):4.04

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Descriptor Annotations

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