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Chemical ID: 6961982

CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2cc3c(cc2Cl)nn(n3)c4ccccc4

Chemical ID:

6961982

Name [?]:

N-[(6-chloro-2-phenyl-benzotriazol-5-yl)thiocarbamoyl]-4-ethoxy-3-nitro-benzamide

SMILES [?]:

CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2cc3c(cc2Cl)nn(n3)c4ccccc4

InChi [?]:

InChI=1/C22H17ClN6O4S/c1-2-33-20-9-8-13(10-19(20)29(31)32)21(30)25-22(34)24-16-12-18-17(11-15(16)23)26-28(27-18)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,24,25,30,34)

InChi Info:

AuxInfo=1/1/N:1,2,32,31,33,30,34,6,5,8,23,20,7,29,24,19,22,21,9,4,13,16,25,18,15,26,28,27,10,14,11,12,3,17/E:(4,5)(6,7)(31,32)/CRV:29.5/rA:34nCCOCCCCCCN+OO-CONCSNCCCCCCClNNNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;d16;s16;s18;d19;s20;s21;s22;s19d23;s24;d22;s26;d21s27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₆O₄S
All Atoms:	51
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	6.01512
Area:	716.204
Solvation:	-11.89
Coulombic:	-54.5595

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	496.927
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	6.35
LogP (Chemaxon):	4.58

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