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Chemical ID: 5403754

Chemical ID:

5403754

Name [?]:

2-[2-(6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-ylsulfanyl)acetyl]aminobenzoic acid

SMILES [?]:

c1ccc(c(c1)C(=O)O)NC(=O)CSc2nnc3n2cccc3

InChi [?]:

InChI=1/C15H12N4O3S/c20-13(16-11-6-2-1-5-10(11)14(21)22)9-23-15-18-17-12-7-3-4-8-19(12)15/h1-8H,9H2,(H,16,20)(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,22,21,6,3,23,20,13,5,4,18,11,7,15,10,17,16,19,12,8,9,14/E:(21,22)/rA:23nCCCCCCCOONCOCSCNNCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;d20;s21;s18d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₄O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.69504
Area:	519.786
Solvation:	-3.29961
Coulombic:	-59.702

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	328.347
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.25
LogP (Chemaxon):	2.51

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