Chemical ID: 7006840

CC(C)Nc1c(cc(cc1[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-]
Chemical ID:
7006840
Name [?]:
2-(4-isopropylamino-3,5-dinitro-benzoyl)aminoacetic acid
SMILES [?]:
CC(C)Nc1c(cc(cc1[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H14N4O7/c1-6(2)14-11-8(15(20)21)3-7(4-9(11)16(22)23)12(19)13-5-10(17)18/h3-4,6,14H,5H2,1-2H3,(H,13,19)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,7,9,17,2,8,6,10,18,5,14,16,4,21,11,19,20,15,22,23,12,13/E:(1,2)(3,4)(8,9)(15,16)(17,18)(20,21,22,23)/CRV:15.5,16.5/rA:23nCCCNCCCCCCN+OO-CONCCOON+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;d14;s14;s16;s17;d18;s18;s6;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14N4O7
All Atoms:37
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-3.1578
Area:502.711
Solvation:-15.7256
Coulombic:-74.6926
Bond Count [?]
All:23
Single:16
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:326.262
H-Bond Donors:3
H-Bond Acceptors:11
XLogP:1.95
LogP (Chemaxon):1.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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