Chemical ID: 3998986

CNc1ccc(cc1C(=O)O)[N+](=O)[O-]
Chemical ID:
3998986
Name [?]:
2-methylamino-5-nitro-benzoic acid
SMILES [?]:
CNc1ccc(cc1C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H8N2O4/c1-9-7-3-2-5(10(13)14)4-6(7)8(11)12/h2-4,9H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,4,7,6,8,3,9,2,12,10,11,13,14/E:(11,12)(13,14)/CRV:10.5/rA:14nCNCCCCCCCOON+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H8N2O4
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:1.5342
Area:356.16
Solvation:-7.3698
Coulombic:-49.142
Bond Count [?]
All:14
Single:9
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:196.16
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.7
LogP (Chemaxon):1.74

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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