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Chemical ID: 6564606

CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccccc2Cl

Chemical ID:

6564606

Name [?]:

(2-chlorophenyl)carbamoylmethyl 4-ethylamino-3-nitro-benzoate

SMILES [?]:

CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccccc2Cl

InChi [?]:

InChI=1/C17H16ClN3O5/c1-2-19-14-8-7-11(9-15(14)21(24)25)17(23)26-10-16(22)20-13-6-4-3-5-12(13)18/h3-9,19H,2,10H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,21,6,5,8,16,7,25,20,4,9,17,13,26,3,19,10,18,14,11,12,15/E:(24,25)/CRV:21.5/rA:26nCCNCCCCCCN+OO-COOCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆ClN₃O₅
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.7299
Area:	603.228
Solvation:	-8.35081
Coulombic:	-65.5138

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	377.779
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.8
LogP (Chemaxon):	3.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value