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Chemical ID: 7006871

c1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-])Cl

Chemical ID:

7006871

Name [?]:

2-[4-(2-chlorophenyl)amino-3,5-dinitro-benzoyl]aminoacetic acid

SMILES [?]:

c1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)NCC(=O)O)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C15H11ClN4O7/c16-9-3-1-2-4-10(9)18-14-11(19(24)25)5-8(6-12(14)20(26)27)15(23)17-7-13(21)22/h1-6,18H,7H2,(H,17,23)(H,21,22)

InChi Info:

AuxInfo=1/1/N:2,1,3,6,10,12,20,11,4,5,9,13,21,8,17,27,19,7,24,14,22,23,18,25,26,15,16/E:(5,6)(11,12)(19,20)(21,22)(24,25,26,27)/CRV:19.5,20.5/rA:27nCCCCCCNCCCCCCN+OO-CONCCOON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s21;s9;d24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁ClN₄O₇
All Atoms:	38
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-2.69774
Area:	567.446
Solvation:	-16.8839
Coulombic:	-74.8057

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	394.723
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	3.25
LogP (Chemaxon):	2.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value